[(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone

C28H27N5O — CID 41339798

IUPAC[(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@H](c2ccccc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C28H27N5O/c1-20-25(27(34)32-18-16-31(17-19-32)22-12-6-3-7-13-22)26(21-10-4-2-5-11-21)33-24-15-9-8-14-23(24)30-28(33)29-20/h2-15,26H,16-19H2,1H3,(H,29,30)/t26-/m0/s1
InChIKeyFTZGBFQVEWGCTA-SANMLTNESA-N
MW449.56 g/mol
LogP4.67
Rot. Bonds3

About [(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone

[(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 41339798) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is [(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID41339798
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name[(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@H](c2ccccc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C28H27N5O/c1-20-25(27(34)32-18-16-31(17-19-32)22-12-6-3-7-13-22)26(21-10-4-2-5-11-21)33-24-15-9-8-14-23(24)30-28(33)29-20/h2-15,26H,16-19H2,1H3,(H,29,30)/t26-/m0/s1
InChIKeyFTZGBFQVEWGCTA-SANMLTNESA-N
XLogP4.67
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone
CID 18884632
(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone
CID 66502217
[(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 137090300
[7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 4973092
(4R)-N-(2-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92709921
methyl (4S)-2-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342932
methyl 2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4893827
methyl (4R)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7008844
methyl 4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 3157892
(4S)-4-(3-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7342944
(2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone
CID 175670553

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 41339798) is [(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone is CC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@H](c2ccccc2)n2c(nc3ccccc32)N1.
What is the InChIKey of [(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is FTZGBFQVEWGCTA-SANMLTNESA-N. The full InChI is InChI=1S/C28H27N5O/c1-20-25(27(34)32-18-16-31(17-19-32)22-12-6-3-7-13-22)26(21-10-4-2-5-11-21)33-24-15-9-8-14-23(24)30-28(33)29-20/h2-15,26H,16-19H2,1H3,(H,29,30)/t26-/m0/s1.
What are the key properties of [(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 449.56 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 41339798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).