benzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C23H19N3O2S — CID 95796034

IUPACbenzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(nc3ccccc32)N1
InChIInChI=1S/C23H19N3O2S/c1-15-20(22(27)28-14-16-8-3-2-4-9-16)21(19-12-7-13-29-19)26-18-11-6-5-10-17(18)25-23(26)24-15/h2-13,21H,14H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyVQIQLVHPFRSPBO-NRFANRHFSA-N
MW401.49 g/mol
LogP5.13
Rot. Bonds4

About benzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

benzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 95796034) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is benzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID95796034
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Namebenzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(nc3ccccc32)N1
InChIInChI=1S/C23H19N3O2S/c1-15-20(22(27)28-14-16-8-3-2-4-9-16)21(19-12-7-13-29-19)26-18-11-6-5-10-17(18)25-23(26)24-15/h2-13,21H,14H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyVQIQLVHPFRSPBO-NRFANRHFSA-N
XLogP5.13
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxyethyl (4S)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92693853
(4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 714092
benzyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 172994457
ethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7306022
ethyl (4S)-4-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342766
prop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17198014
ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093126
ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307565
ethyl 4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4860234
2-methoxyethyl (4S)-2-methyl-4-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339168
2-methoxyethyl (4S)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7338550
methyl (4S)-2-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342932

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of benzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 95796034) is benzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for benzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for benzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(nc3ccccc32)N1.
What is the InChIKey of benzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is VQIQLVHPFRSPBO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-15-20(22(27)28-14-16-8-3-2-4-9-16)21(19-12-7-13-29-19)26-18-11-6-5-10-17(18)25-23(26)24-15/h2-13,21H,14H2,1H3,(H,24,25)/t21-/m0/s1.
What are the key properties of benzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
benzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 95796034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).