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Tetrahydro-2(1H)-Pyrimidinone
CAS: 1852-17-1 | C4H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1852-17-1
Molecular Formula:
C4H8N2O
Molecular Mass:
100.12 g/mol
Names and Synonyms:
Tetrahydro-2(1H)-Pyrimidinone
3,4,5,6-Tetrahydropyrimidin-2(1H)-one
1,3-Propyleneurea
1,3-Diazinan-2-one
NSC 21315
Hexahydro-1H-pyrimidin-2-one
Tetrahydro-2-pyrimidinone
2(1H)-Pyrimidinone, tetrahydro-
Tetrahydro-2(1H)-pyrimidinone
Urea, N,N′-1,3-propanediyl-
Propyleneurea
2-Ketohexahydropyrimidine
Tetrahydro-2-pyrimidone
N,N′-Trimethyleneurea
1,3-Propanediamine cyclic urea
Identifiers:
SMILES:
OC1=NCCCN1
InChI:
InChI=1S/C4H8N2O/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)
Key Properties
Melting Point
265-266 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.12100000000001 g/mol | RDKit | |
| 100.063662876 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 |
| LogP | -0.1063 | RDKit |
| Molar Refractivity | 27.550499999999996 | RDKit |
