(4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole

C23H16BrF2N3O — CID 136668141

IUPAC(4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESFC(F)Oc1ccccc1C1=C[C@H](c2ccc(Br)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C23H16BrF2N3O/c24-15-11-9-14(10-12-15)20-13-18(16-5-1-4-8-21(16)30-22(25)26)28-23-27-17-6-2-3-7-19(17)29(20)23/h1-13,20,22H,(H,27,28)/t20-/m1/s1
InChIKeyQXBIKIMOUDSTCY-HXUWFJFHSA-N
MW468.30 g/mol
LogP6.46
Rot. Bonds4

About (4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole

(4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole (PubChem CID 136668141) has the molecular formula C23H16BrF2N3O and a molecular weight of 468.30 g/mol. Its IUPAC name is (4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole
PubChem CID136668141
Molecular FormulaC23H16BrF2N3O
Molecular Weight468.30 g/mol
Exact Mass467.04
IUPAC Name(4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESFC(F)Oc1ccccc1C1=C[C@H](c2ccc(Br)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C23H16BrF2N3O/c24-15-11-9-14(10-12-15)20-13-18(16-5-1-4-8-21(16)30-22(25)26)28-23-27-17-6-2-3-7-19(17)29(20)23/h1-13,20,22H,(H,27,28)/t20-/m1/s1
InChIKeyQXBIKIMOUDSTCY-HXUWFJFHSA-N
XLogP6.46
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.30
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(4-bromophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 135682715
(4R)-4-(4-chlorophenyl)-2-[4-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136668065
(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-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136668026
(4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136715249
5-(4-bromophenyl)-7-[2-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4132155
(4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136732436
(4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136824895
(4S)-4-(2-methoxyphenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 1327806
(4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136824894
(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 (4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole (CID 136668141) is (4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole is FC(F)Oc1ccccc1C1=C[C@H](c2ccc(Br)cc2)n2c(nc3ccccc32)N1.
What is the InChIKey of (4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole?
The InChIKey is QXBIKIMOUDSTCY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H16BrF2N3O/c24-15-11-9-14(10-12-15)20-13-18(16-5-1-4-8-21(16)30-22(25)26)28-23-27-17-6-2-3-7-19(17)29(20)23/h1-13,20,22H,(H,27,28)/t20-/m1/s1.
What are the key properties of (4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole?
(4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole has a molecular weight of 468.30 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-bromophenyl)-2-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136668141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).