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

C24H20FN3O2 — CID 136667926

IUPAC(4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESCOc1ccc([C@@H]2C=C(c3ccc(F)cc3)Nc3nc4ccccc4n32)c(OC)c1
InChIInChI=1S/C24H20FN3O2/c1-29-17-11-12-18(23(13-17)30-2)22-14-20(15-7-9-16(25)10-8-15)27-24-26-19-5-3-4-6-21(19)28(22)24/h3-14,22H,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyVKFPQEKFNQVADP-QFIPXVFZSA-N
MW401.44 g/mol
LogP5.25
Rot. Bonds4

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

(4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (PubChem CID 136667926) has the molecular formula C24H20FN3O2 and a molecular weight of 401.44 g/mol. Its IUPAC name is (4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
PubChem CID136667926
Molecular FormulaC24H20FN3O2
Molecular Weight401.44 g/mol
Exact Mass401.15
IUPAC Name(4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESCOc1ccc([C@@H]2C=C(c3ccc(F)cc3)Nc3nc4ccccc4n32)c(OC)c1
InChIInChI=1S/C24H20FN3O2/c1-29-17-11-12-18(23(13-17)30-2)22-14-20(15-7-9-16(25)10-8-15)27-24-26-19-5-3-4-6-21(19)28(22)24/h3-14,22H,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyVKFPQEKFNQVADP-QFIPXVFZSA-N
XLogP5.25
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(2-methoxyphenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 1327806
(4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136882596
(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
(4R)-2-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136790394
(3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135895988
(4S)-4-(2-chloro-6-fluorophenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136668102
4-(2,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 3357002
(7S)-7-(2,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 675369
ethyl 4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135616404
ethyl (3R,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136915539
ethyl (3S,4S)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136915542

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (CID 136667926) is (4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is COc1ccc([C@@H]2C=C(c3ccc(F)cc3)Nc3nc4ccccc4n32)c(OC)c1.
What is the InChIKey of (4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The InChIKey is VKFPQEKFNQVADP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20FN3O2/c1-29-17-11-12-18(23(13-17)30-2)22-14-20(15-7-9-16(25)10-8-15)27-24-26-19-5-3-4-6-21(19)28(22)24/h3-14,22H,1-2H3,(H,26,27)/t22-/m0/s1.
What are the key properties of (4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
(4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole has a molecular weight of 401.44 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136667926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).