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Molecule
Tetraaminopyrimidine
CAS: 1004-74-6 · C4H8N6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1004-74-6
- Molecular Formula
- C4H8N6
- Molecular Mass
- 140.15 g/mol
Identifiers
CAS Registry Number
1004-74-6
SMILES
N=c1[nH]c(N)c(N)c(=N)[nH]1
InChI Key
PZRKPUQWIFJRKZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N6/c5-1-2(6)9-4(8)10-3(1)7/h5H2,(H6,6,7,8,9,10)
Names and Synonyms
- Tetraaminopyrimidine Common Name
- 2,4,5,6-Pyrimidinetetramine Synonym
- Pyrimidine, tetraamino- Synonym
- Pyrimidinetetramine Synonym
- Pyrimidine, 2,4,5,6-tetraamino- Synonym
- 2,4,5,6-Tetraaminopyrimidine Synonym
- Tetraaminopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.15 g/mol | CAS Common Chemistry |
| 140.15000000000003 g/mol | RDKit | |
| Canonical SMILES | N=1C(=NC(N)=C(N)C1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N6/c5-1-2(6)9-4(8)10-3(1)7/h5H2,(H6,6,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PZRKPUQWIFJRKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetraaminopyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 131.32 Ų | RDKit |
| LogP | -1.5338600000000002 | RDKit |
| -1.5339 | RDKit | |
| -1.55 | chempirical lib | |
| Molar Refractivity | 35.6776 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 140.08104425599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 140.15 g/mol. Edit any field — others recompute live.
