2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile

C12H10N6O2 — CID 107801897

IUPAC2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile
SMILESCc1cccc(Nc2ncnc(N)c2[N+](=O)[O-])c1C#N
InChIInChI=1S/C12H10N6O2/c1-7-3-2-4-9(8(7)5-13)17-12-10(18(19)20)11(14)15-6-16-12/h2-4,6H,1H3,(H3,14,15,16,17)
InChIKeyHLCDBCRBVVJZAD-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.89
Rot. Bonds3

About 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile

2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile (PubChem CID 107801897) has the molecular formula C12H10N6O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile
PubChem CID107801897
Molecular FormulaC12H10N6O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile
SMILESCc1cccc(Nc2ncnc(N)c2[N+](=O)[O-])c1C#N
InChIInChI=1S/C12H10N6O2/c1-7-3-2-4-9(8(7)5-13)17-12-10(18(19)20)11(14)15-6-16-12/h2-4,6H,1H3,(H3,14,15,16,17)
InChIKeyHLCDBCRBVVJZAD-UHFFFAOYSA-N
XLogP1.89
TPSA130.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23987495
3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80822627
4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 2959709
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107470005
2-(2-amino-4-nitroanilino)-6-methylbenzonitrile
CID 107802726
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904
4-N-(2,6-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2959694
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 107594461
5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779253
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479415

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile?
The IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile (CID 107801897) is 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile?
The canonical SMILES for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile is Cc1cccc(Nc2ncnc(N)c2[N+](=O)[O-])c1C#N.
What is the InChIKey of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile?
The InChIKey is HLCDBCRBVVJZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2/c1-7-3-2-4-9(8(7)5-13)17-12-10(18(19)20)11(14)15-6-16-12/h2-4,6H,1H3,(H3,14,15,16,17).
What are the key properties of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile?
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile has a molecular weight of 270.25 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile is sourced from PubChem (CID 107801897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).