1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone

C20H19N3O3 — CID 42536732

IUPAC1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
SMILESCOc1ccc([C@H]2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)cc1O
InChIInChI=1S/C20H19N3O3/c1-11-18(12(2)24)19(13-8-9-17(26-3)16(25)10-13)23-15-7-5-4-6-14(15)22-20(23)21-11/h4-10,19,25H,1-3H3,(H,21,22)/t19-/m0/s1
InChIKeyDYYIIOXOLOQDOD-IBGZPJMESA-N
MW349.39 g/mol
LogP3.63
Rot. Bonds3

About 1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone

1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone (PubChem CID 42536732) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
PubChem CID42536732
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
SMILESCOc1ccc([C@H]2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)cc1O
InChIInChI=1S/C20H19N3O3/c1-11-18(12(2)24)19(13-8-9-17(26-3)16(25)10-13)23-15-7-5-4-6-14(15)22-20(23)21-11/h4-10,19,25H,1-3H3,(H,21,22)/t19-/m0/s1
InChIKeyDYYIIOXOLOQDOD-IBGZPJMESA-N
XLogP3.63
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 16652819
1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 17035545
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307568
1-[(4S)-4-(4-butoxy-3-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 92698637
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 41002168
ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 137317245
ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228307
(4S)-4-(3,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 25287187
(4S)-N-(3-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707285
1-[(4R)-2-methyl-4-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 92695415
5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxyphenol
CID 135645514
1-[4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 17035552

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
The IUPAC name of 1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone (CID 42536732) is 1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
The canonical SMILES for 1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone is COc1ccc([C@H]2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)cc1O.
What is the InChIKey of 1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
The InChIKey is DYYIIOXOLOQDOD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19N3O3/c1-11-18(12(2)24)19(13-8-9-17(26-3)16(25)10-13)23-15-7-5-4-6-14(15)22-20(23)21-11/h4-10,19,25H,1-3H3,(H,21,22)/t19-/m0/s1.
What are the key properties of 1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone has a molecular weight of 349.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone is sourced from PubChem (CID 42536732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).