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

C26H23F2N3O2 — CID 136668026

IUPAC(4S)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESCCOc1cc([C@@H]2C=C(c3cccc(C)c3)Nc3nc4ccccc4n32)ccc1OC(F)F
InChIInChI=1S/C26H23F2N3O2/c1-3-32-24-14-18(11-12-23(24)33-25(27)28)22-15-20(17-8-6-7-16(2)13-17)30-26-29-19-9-4-5-10-21(19)31(22)26/h4-15,22,25H,3H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyICZGOQXMIRBIJP-QFIPXVFZSA-N
MW447.49 g/mol
LogP6.40
Rot. Bonds6

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

(4S)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (PubChem CID 136668026) has the molecular formula C26H23F2N3O2 and a molecular weight of 447.49 g/mol. Its IUPAC name is (4S)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(4S)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
PubChem CID136668026
Molecular FormulaC26H23F2N3O2
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name(4S)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESCCOc1cc([C@@H]2C=C(c3cccc(C)c3)Nc3nc4ccccc4n32)ccc1OC(F)F
InChIInChI=1S/C26H23F2N3O2/c1-3-32-24-14-18(11-12-23(24)33-25(27)28)22-15-20(17-8-6-7-16(2)13-17)30-26-29-19-9-4-5-10-21(19)31(22)26/h4-15,22,25H,3H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyICZGOQXMIRBIJP-QFIPXVFZSA-N
XLogP6.40
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136715254
(7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736497
(4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136668141
(4R)-4-(4-chlorophenyl)-2-[4-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136668065
ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92693912
(4S)-4-(4-bromophenyl)-2-(3,4-dimethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136856790
(4R)-4-(4-bromophenyl)-2-(3,4-dimethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136856789
(4S)-4-(4-bromophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 135682715
1-[(4S)-4-(4-butoxy-3-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 92698637
4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid
CID 137305356
(4R)-2-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136790394
(4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136667921

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (4S)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (CID 136668026) is (4S)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (4S)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (4S)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is CCOc1cc([C@@H]2C=C(c3cccc(C)c3)Nc3nc4ccccc4n32)ccc1OC(F)F.
What is the InChIKey of (4S)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The InChIKey is ICZGOQXMIRBIJP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23F2N3O2/c1-3-32-24-14-18(11-12-23(24)33-25(27)28)22-15-20(17-8-6-7-16(2)13-17)30-26-29-19-9-4-5-10-21(19)31(22)26/h4-15,22,25H,3H2,1-2H3,(H,29,30)/t22-/m0/s1.
What are the key properties of (4S)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
(4S)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole has a molecular weight of 447.49 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136668026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).