2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C30H29N7 — CID 3575490

IUPAC2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(C)nc(N2CCN(c3c(Cc4ccccc4)c(C)c(C#N)c4nc5ccccc5n34)CC2)n1
InChIInChI=1S/C30H29N7/c1-20-17-21(2)33-30(32-20)36-15-13-35(14-16-36)29-24(18-23-9-5-4-6-10-23)22(3)25(19-31)28-34-26-11-7-8-12-27(26)37(28)29/h4-12,17H,13-16,18H2,1-3H3
InChIKeyNRUCJSYDRLIETD-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.99
Rot. Bonds4

About 2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3575490) has the molecular formula C30H29N7 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3575490
Molecular FormulaC30H29N7
Molecular Weight487.61 g/mol
Exact Mass487.25
IUPAC Name2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(C)nc(N2CCN(c3c(Cc4ccccc4)c(C)c(C#N)c4nc5ccccc5n34)CC2)n1
InChIInChI=1S/C30H29N7/c1-20-17-21(2)33-30(32-20)36-15-13-35(14-16-36)29-24(18-23-9-5-4-6-10-23)22(3)25(19-31)28-34-26-11-7-8-12-27(26)37(28)29/h4-12,17H,13-16,18H2,1-3H3
InChIKeyNRUCJSYDRLIETD-UHFFFAOYSA-N
XLogP4.99
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259144
2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162318362
2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259157
2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259137
2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71274901
2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259143
3-methyl-1-(4-phenylpiperazin-1-yl)-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3803898
2-benzyl-3-methyl-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 988428
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3981752
3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 935761
1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4663469
2-ethyl-3-methyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4747505

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3575490) is 2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(C)nc(N2CCN(c3c(Cc4ccccc4)c(C)c(C#N)c4nc5ccccc5n34)CC2)n1.
What is the InChIKey of 2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is NRUCJSYDRLIETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7/c1-20-17-21(2)33-30(32-20)36-15-13-35(14-16-36)29-24(18-23-9-5-4-6-10-23)22(3)25(19-31)28-34-26-11-7-8-12-27(26)37(28)29/h4-12,17H,13-16,18H2,1-3H3.
What are the key properties of 2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 487.61 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3575490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).