6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine

C23H17N7O2 — CID 22538332

IUPAC6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(N(Cc2ccccc2)c2ccccn2)ncnc1-n1cnc2ccccc21
InChIInChI=1S/C23H17N7O2/c31-30(32)21-22(25-15-26-23(21)29-16-27-18-10-4-5-11-19(18)29)28(20-12-6-7-13-24-20)14-17-8-2-1-3-9-17/h1-13,15-16H,14H2
InChIKeyNFDNVBNDAFLYEI-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.46
Rot. Bonds6

About 6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine

6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine (PubChem CID 22538332) has the molecular formula C23H17N7O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
PubChem CID22538332
Molecular FormulaC23H17N7O2
Molecular Weight423.44 g/mol
Exact Mass423.14
IUPAC Name6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(N(Cc2ccccc2)c2ccccn2)ncnc1-n1cnc2ccccc21
InChIInChI=1S/C23H17N7O2/c31-30(32)21-22(25-15-26-23(21)29-16-27-18-10-4-5-11-19(18)29)28(20-12-6-7-13-24-20)14-17-8-2-1-3-9-17/h1-13,15-16H,14H2
InChIKeyNFDNVBNDAFLYEI-UHFFFAOYSA-N
XLogP4.46
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
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

4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23488803
4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23478331
N-benzyl-6-(2,3-dihydroindol-1-yl)-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 23481848
N-benzyl-6-hydrazinyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22534752
N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine
CID 22534071
N-benzyl-5-nitro-6-phenoxy-N-pyridin-2-ylpyrimidin-4-amine
CID 22537368
4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482076
4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23487420
N-benzyl-5-nitro-N-pyridin-2-yl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23492881
4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538320
1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole
CID 22534110
6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22525817

Frequently Asked Questions

What is the IUPAC name of 6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine?
The IUPAC name of 6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine (CID 22538332) is 6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine is O=[N+]([O-])c1c(N(Cc2ccccc2)c2ccccn2)ncnc1-n1cnc2ccccc21.
What is the InChIKey of 6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine?
The InChIKey is NFDNVBNDAFLYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N7O2/c31-30(32)21-22(25-15-26-23(21)29-16-27-18-10-4-5-11-19(18)29)28(20-12-6-7-13-24-20)14-17-8-2-1-3-9-17/h1-13,15-16H,14H2.
What are the key properties of 6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine?
6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine has a molecular weight of 423.44 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 22538332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).