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

C12H10N6O2 — CID 80822423

IUPAC4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ncnc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H10N6O2/c13-5-8-1-3-9(4-2-8)6-15-12-10(18(19)20)11(14)16-7-17-12/h1-4,7H,6H2,(H3,14,15,16,17)
InChIKeyXIVBVVYWFQXEAX-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.45
Rot. Bonds4

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

4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile (PubChem CID 80822423) has the molecular formula C12H10N6O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile
PubChem CID80822423
Molecular FormulaC12H10N6O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ncnc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H10N6O2/c13-5-8-1-3-9(4-2-8)6-15-12-10(18(19)20)11(14)16-7-17-12/h1-4,7H,6H2,(H3,14,15,16,17)
InChIKeyXIVBVVYWFQXEAX-UHFFFAOYSA-N
XLogP1.45
TPSA130.76 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 ≤ 51.45
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-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile
CID 106811841
4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80831700
5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
CID 80827948
4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80771132
3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80822627
4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine
CID 108775747
2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527
4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 82875706
4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile
CID 113228938
4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 80737935
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile (CID 80822423) is 4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile is N#Cc1ccc(CNc2ncnc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is XIVBVVYWFQXEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2/c13-5-8-1-3-9(4-2-8)6-15-12-10(18(19)20)11(14)16-7-17-12/h1-4,7H,6H2,(H3,14,15,16,17).
What are the key properties of 4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile?
4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 270.25 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 80822423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).