(4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole

C24H20BrN3O2 — CID 136715249

IUPAC(4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESCOc1cccc([C@H]2C=C(c3ccc(Br)cc3)Nc3nc4ccccc4n32)c1OC
InChIInChI=1S/C24H20BrN3O2/c1-29-22-9-5-6-17(23(22)30-2)21-14-19(15-10-12-16(25)13-11-15)27-24-26-18-7-3-4-8-20(18)28(21)24/h3-14,21H,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyKAWMPPIBDQDRSH-OAQYLSRUSA-N
MW462.35 g/mol
LogP5.87
Rot. Bonds4

About (4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole

(4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (PubChem CID 136715249) has the molecular formula C24H20BrN3O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is (4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
PubChem CID136715249
Molecular FormulaC24H20BrN3O2
Molecular Weight462.35 g/mol
Exact Mass461.07
IUPAC Name(4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESCOc1cccc([C@H]2C=C(c3ccc(Br)cc3)Nc3nc4ccccc4n32)c1OC
InChIInChI=1S/C24H20BrN3O2/c1-29-22-9-5-6-17(23(22)30-2)21-14-19(15-10-12-16(25)13-11-15)27-24-26-18-7-3-4-8-20(18)28(21)24/h3-14,21H,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyKAWMPPIBDQDRSH-OAQYLSRUSA-N
XLogP5.87
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136882596
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
(4S)-4-(4-bromophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 135682715
(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-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136824895
(4R)-2-(4-ethylphenyl)-4-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136667879
(4R)-2-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136790394
4-(2,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 3357002
(7S)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736307

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (CID 136715249) is (4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is COc1cccc([C@H]2C=C(c3ccc(Br)cc3)Nc3nc4ccccc4n32)c1OC.
What is the InChIKey of (4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The InChIKey is KAWMPPIBDQDRSH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H20BrN3O2/c1-29-22-9-5-6-17(23(22)30-2)21-14-19(15-10-12-16(25)13-11-15)27-24-26-18-7-3-4-8-20(18)28(21)24/h3-14,21H,1-2H3,(H,26,27)/t21-/m1/s1.
What are the key properties of (4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
(4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole has a molecular weight of 462.35 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136715249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).