(4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole

C25H23N3O2 — CID 136882596

IUPAC(4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESCOc1cccc([C@@H]2C=C(c3ccc(C)cc3)Nc3nc4ccccc4n32)c1OC
InChIInChI=1S/C25H23N3O2/c1-16-11-13-17(14-12-16)20-15-22(18-7-6-10-23(29-2)24(18)30-3)28-21-9-5-4-8-19(21)26-25(28)27-20/h4-15,22H,1-3H3,(H,26,27)/t22-/m0/s1
InChIKeyWABINAJUPIQEKI-QFIPXVFZSA-N
MW397.48 g/mol
LogP5.42
Rot. Bonds4

About (4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole

(4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (PubChem CID 136882596) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
PubChem CID136882596
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name(4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESCOc1cccc([C@@H]2C=C(c3ccc(C)cc3)Nc3nc4ccccc4n32)c1OC
InChIInChI=1S/C25H23N3O2/c1-16-11-13-17(14-12-16)20-15-22(18-7-6-10-23(29-2)24(18)30-3)28-21-9-5-4-8-19(21)26-25(28)27-20/h4-15,22H,1-3H3,(H,26,27)/t22-/m0/s1
InChIKeyWABINAJUPIQEKI-QFIPXVFZSA-N
XLogP5.42
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136715249
4-(2,3-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 4198425
(4S)-4-(2-methoxyphenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 1327806
(4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136667926
4-(2,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 3357002
(7R)-7-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852361
(4R)-2-(4-ethylphenyl)-4-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136667879
2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 4976973
(4R)-2-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136790394
4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 4165235
4-(2,3-dimethoxyphenyl)-N,N,2-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 20969199
ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342790

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (CID 136882596) is (4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is COc1cccc([C@@H]2C=C(c3ccc(C)cc3)Nc3nc4ccccc4n32)c1OC.
What is the InChIKey of (4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The InChIKey is WABINAJUPIQEKI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-16-11-13-17(14-12-16)20-15-22(18-7-6-10-23(29-2)24(18)30-3)28-21-9-5-4-8-19(21)26-25(28)27-20/h4-15,22H,1-3H3,(H,26,27)/t22-/m0/s1.
What are the key properties of (4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
(4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole has a molecular weight of 397.48 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136882596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).