5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine

C17H13N7O2 — CID 133384857

IUPAC5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc3c(c2)ncn3-c2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H13N7O2/c18-16-15(24(25)26)9-19-17(22-16)21-11-6-7-14-13(8-11)20-10-23(14)12-4-2-1-3-5-12/h1-10H,(H3,18,19,21,22)
InChIKeyRHZXDLSNUVYFGS-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.05
Rot. Bonds4

About 5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine

5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 133384857) has the molecular formula C17H13N7O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine
PubChem CID133384857
Molecular FormulaC17H13N7O2
Molecular Weight347.34 g/mol
Exact Mass347.11
IUPAC Name5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc3c(c2)ncn3-c2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H13N7O2/c18-16-15(24(25)26)9-19-17(22-16)21-11-6-7-14-13(8-11)20-10-23(14)12-4-2-1-3-5-12/h1-10H,(H3,18,19,21,22)
InChIKeyRHZXDLSNUVYFGS-UHFFFAOYSA-N
XLogP3.05
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine
CID 133406792
5-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-3-carboxamide
CID 133384840
3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile
CID 133384862
5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 133332628
5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine
CID 133331779
2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile
CID 133332520
5-nitro-2-N-[3-(3,3,3-trifluoropropyl)phenyl]pyrimidine-2,4-diamine
CID 133347703
5-(benzimidazol-1-yl)-2-nitroaniline
CID 10354943
6-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-ethyl-3,4-dihydroquinolin-2-one
CID 133459303
4-(5-nitrobenzimidazol-1-yl)aniline
CID 827644
5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
CID 133324945
2-N-(2,4-difluorophenyl)-5-nitropyrimidine-2,4-diamine
CID 56724461

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine (CID 133384857) is 5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine is Nc1nc(Nc2ccc3c(c2)ncn3-c2ccccc2)ncc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is RHZXDLSNUVYFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O2/c18-16-15(24(25)26)9-19-17(22-16)21-11-6-7-14-13(8-11)20-10-23(14)12-4-2-1-3-5-12/h1-10H,(H3,18,19,21,22).
What are the key properties of 5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine?
5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 347.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 133384857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).