(4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone

C32H35N5O — CID 18884632

IUPAC(4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone
SMILESCC1=C(C(=O)N2CCN(Cc3ccccc3)CC2)C(c2ccc(C(C)C)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C32H35N5O/c1-22(2)25-13-15-26(16-14-25)30-29(23(3)33-32-34-27-11-7-8-12-28(27)37(30)32)31(38)36-19-17-35(18-20-36)21-24-9-5-4-6-10-24/h4-16,22,30H,17-21H2,1-3H3,(H,33,34)
InChIKeyUBZHTJRJURXLDS-UHFFFAOYSA-N
MW505.67 g/mol
LogP5.79
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone

(4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone (PubChem CID 18884632) has the molecular formula C32H35N5O and a molecular weight of 505.67 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone
PubChem CID18884632
Molecular FormulaC32H35N5O
Molecular Weight505.67 g/mol
Exact Mass505.28
IUPAC Name(4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone
SMILESCC1=C(C(=O)N2CCN(Cc3ccccc3)CC2)C(c2ccc(C(C)C)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C32H35N5O/c1-22(2)25-13-15-26(16-14-25)30-29(23(3)33-32-34-27-11-7-8-12-28(27)37(30)32)31(38)36-19-17-35(18-20-36)21-24-9-5-4-6-10-24/h4-16,22,30H,17-21H2,1-3H3,(H,33,34)
InChIKeyUBZHTJRJURXLDS-UHFFFAOYSA-N
XLogP5.79
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 41339798
(4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 1257350
(4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone
CID 137155426
propan-2-yl (4R)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7336835
propan-2-yl (4S)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7336834
(2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone
CID 175670553
methyl 2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4893827
(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460
[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 9109587
ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093126
(4R)-N-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 29157595
N-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 17035577

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone (CID 18884632) is (4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone is CC1=C(C(=O)N2CCN(Cc3ccccc3)CC2)C(c2ccc(C(C)C)cc2)n2c(nc3ccccc32)N1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone?
The InChIKey is UBZHTJRJURXLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O/c1-22(2)25-13-15-26(16-14-25)30-29(23(3)33-32-34-27-11-7-8-12-28(27)37(30)32)31(38)36-19-17-35(18-20-36)21-24-9-5-4-6-10-24/h4-16,22,30H,17-21H2,1-3H3,(H,33,34).
What are the key properties of (4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone?
(4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone has a molecular weight of 505.67 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone is sourced from PubChem (CID 18884632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).