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

C25H27N3O2 — CID 22426040

IUPACcyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2cccc(C)c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C25H27N3O2/c1-16-9-8-10-18(15-16)23-22(24(29)30-19-11-4-3-5-12-19)17(2)26-25-27-20-13-6-7-14-21(20)28(23)25/h6-10,13-15,19,23H,3-5,11-12H2,1-2H3,(H,26,27)
InChIKeyDQOXWKJIVPUEQV-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.51
Rot. Bonds3

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

cyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 22426040) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is cyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID22426040
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Namecyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2cccc(C)c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C25H27N3O2/c1-16-9-8-10-18(15-16)23-22(24(29)30-19-11-4-3-5-12-19)17(2)26-25-27-20-13-6-7-14-21(20)28(23)25/h6-10,13-15,19,23H,3-5,11-12H2,1-2H3,(H,26,27)
InChIKeyDQOXWKJIVPUEQV-UHFFFAOYSA-N
XLogP5.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 51406845
cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 15999594
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 2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4893827
ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339110
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
(4S)-4-(3-methoxyphenyl)-N,2-dimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 714791
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
prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 41095199

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of cyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 22426040) is cyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for cyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for cyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2cccc(C)c2)n2c(nc3ccccc32)N1.
What is the InChIKey of cyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is DQOXWKJIVPUEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-16-9-8-10-18(15-16)23-22(24(29)30-19-11-4-3-5-12-19)17(2)26-25-27-20-13-6-7-14-21(20)28(23)25/h6-10,13-15,19,23H,3-5,11-12H2,1-2H3,(H,26,27).
What are the key properties of cyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
cyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 22426040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).