4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile

C12H10N6O2 — CID 80760375

IUPAC4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
SMILESCNc1ncnc(Nc2ccc(C#N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H10N6O2/c1-14-11-10(18(19)20)12(16-7-15-11)17-9-4-2-8(6-13)3-5-9/h2-5,7H,1H3,(H2,14,15,16,17)
InChIKeyAUZIPLHSELHGNT-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.04
Rot. Bonds4

About 4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile

4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile (PubChem CID 80760375) has the molecular formula C12H10N6O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
PubChem CID80760375
Molecular FormulaC12H10N6O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
SMILESCNc1ncnc(Nc2ccc(C#N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H10N6O2/c1-14-11-10(18(19)20)12(16-7-15-11)17-9-4-2-8(6-13)3-5-9/h2-5,7H,1H3,(H2,14,15,16,17)
InChIKeyAUZIPLHSELHGNT-UHFFFAOYSA-N
XLogP2.04
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.04
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-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 80737935
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80759625
5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 82698298
4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80804001
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784
4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80773271
4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532829
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487152
1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486043
1-methyl-2-[6-(2-methylhydrazinyl)-5-nitropyrimidin-4-yl]hydrazine
CID 101253876
4-N-(3,5-dimethylphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23479464

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile (CID 80760375) is 4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile is CNc1ncnc(Nc2ccc(C#N)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile?
The InChIKey is AUZIPLHSELHGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2/c1-14-11-10(18(19)20)12(16-7-15-11)17-9-4-2-8(6-13)3-5-9/h2-5,7H,1H3,(H2,14,15,16,17).
What are the key properties of 4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile?
4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile has a molecular weight of 270.25 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 80760375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).