[(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone

C25H21N3O2 — CID 1267525

IUPAC[(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone
SMILESCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C25H21N3O2/c1-16-22(24(29)17-9-4-3-5-10-17)23(18-11-8-12-19(15-18)30-2)28-21-14-7-6-13-20(21)27-25(28)26-16/h3-15,23H,1-2H3,(H,26,27)/t23-/m1/s1
InChIKeyNSEBWRAIRNVQTO-HSZRJFAPSA-N
MW395.46 g/mol
LogP5.22
Rot. Bonds4

About [(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone

[(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone (PubChem CID 1267525) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone
PubChem CID1267525
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name[(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone
SMILESCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C25H21N3O2/c1-16-22(24(29)17-9-4-3-5-10-17)23(18-11-8-12-19(15-18)30-2)28-21-14-7-6-13-20(21)27-25(28)26-16/h3-15,23H,1-2H3,(H,26,27)/t23-/m1/s1
InChIKeyNSEBWRAIRNVQTO-HSZRJFAPSA-N
XLogP5.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(3-methoxyphenyl)-N,2-dimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 714791
(2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone
CID 175670553
2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 41002141
N-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide
CID 42586376
1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 92698642
1-[4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 17035552
2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92695372
(4S)-4-(3-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7342944
[4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone
CID 5312019
(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460
1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 42536732
1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 16652819

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone?
The IUPAC name of [(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone (CID 1267525) is [(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone.
What is the SMILES notation for [(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone?
The canonical SMILES for [(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone is COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)c1.
What is the InChIKey of [(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone?
The InChIKey is NSEBWRAIRNVQTO-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-16-22(24(29)17-9-4-3-5-10-17)23(18-11-8-12-19(15-18)30-2)28-21-14-7-6-13-20(21)27-25(28)26-16/h3-15,23H,1-2H3,(H,26,27)/t23-/m1/s1.
What are the key properties of [(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone?
[(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone has a molecular weight of 395.46 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone is sourced from PubChem (CID 1267525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).