cyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C24H24BrN3O2 — CID 51406845

IUPACcyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Br)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C24H24BrN3O2/c1-15-21(23(29)30-18-7-3-2-4-8-18)22(16-11-13-17(25)14-12-16)28-20-10-6-5-9-19(20)27-24(28)26-15/h5-6,9-14,18,22H,2-4,7-8H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeyBBCDAEWLAACARF-QFIPXVFZSA-N
MW466.38 g/mol
LogP5.96
Rot. Bonds3

About cyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

cyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 51406845) has the molecular formula C24H24BrN3O2 and a molecular weight of 466.38 g/mol. Its IUPAC name is cyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID51406845
Molecular FormulaC24H24BrN3O2
Molecular Weight466.38 g/mol
Exact Mass465.11
IUPAC Namecyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Br)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C24H24BrN3O2/c1-15-21(23(29)30-18-7-3-2-4-8-18)22(16-11-13-17(25)14-12-16)28-20-10-6-5-9-19(20)27-24(28)26-15/h5-6,9-14,18,22H,2-4,7-8H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeyBBCDAEWLAACARF-QFIPXVFZSA-N
XLogP5.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 15999594
cyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 22426040
cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 51406861
cyclohexyl (4R)-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 51406870
methyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093125
methyl 4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 3157892
methyl 2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4893827
ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093126
methyl (4R)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7008844
methyl 2-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4899870
methyl (4S)-2-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342932
propan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7336839

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of cyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 51406845) is cyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for cyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for cyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Br)cc2)n2c(nc3ccccc32)N1.
What is the InChIKey of cyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is BBCDAEWLAACARF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24BrN3O2/c1-15-21(23(29)30-18-7-3-2-4-8-18)22(16-11-13-17(25)14-12-16)28-20-10-6-5-9-19(20)27-24(28)26-15/h5-6,9-14,18,22H,2-4,7-8H2,1H3,(H,26,27)/t22-/m0/s1.
What are the key properties of cyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
cyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 466.38 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 51406845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).