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Molecule
Tetrahydro-2(1H)-Pyrimidinone
CAS: 1852-17-1 · C4H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1852-17-1
- Molecular Formula
- C4H8N2O
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
1852-17-1
SMILES
OC1=NCCCN1
InChI Key
NQPJDJVGBDHCAD-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2O/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)
Names and Synonyms
- Tetrahydro-2(1H)-Pyrimidinone Common Name
- 3,4,5,6-Tetrahydropyrimidin-2(1H)-one Synonym
- 1,3-Propyleneurea Synonym
- 1,3-Diazinan-2-one Synonym
- NSC 21315 Synonym
- Hexahydro-1H-pyrimidin-2-one Synonym
- Tetrahydro-2-pyrimidinone Synonym
- 2(1H)-Pyrimidinone, tetrahydro- Synonym
- Tetrahydro-2(1H)-pyrimidinone Synonym
- Urea, N,N′-1,3-propanediyl- Synonym
- Propyleneurea Synonym
- 2-Ketohexahydropyrimidine Synonym
- Tetrahydro-2-pyrimidone Synonym
- N,N′-Trimethyleneurea Synonym
- 1,3-Propanediamine cyclic urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.12100000000001 g/mol | RDKit | |
| 100.121 g/mol | RDKit | |
| Canonical SMILES | O=C1NCCCN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=NQPJDJVGBDHCAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265-266 °C | CAS Common Chemistry |
| Name | Tetrahydro-2(1H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| 44.62 Ų | RDKit | |
| LogP | -0.1063 | RDKit |
| Molar Refractivity | 27.550499999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 100.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 100.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8N2O.
