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

C24H27N3O4 — CID 92693912

IUPACethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C24H27N3O4/c1-5-29-19-13-12-16(14-20(19)30-6-2)22-21(23(28)31-7-3)15(4)25-24-26-17-10-8-9-11-18(17)27(22)24/h8-14,22H,5-7H2,1-4H3,(H,25,26)/t22-/m0/s1
InChIKeyBMCHERNSNCRNHN-QFIPXVFZSA-N
MW421.50 g/mol
LogP4.69
Rot. Bonds7

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

ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 92693912) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID92693912
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C24H27N3O4/c1-5-29-19-13-12-16(14-20(19)30-6-2)22-21(23(28)31-7-3)15(4)25-24-26-17-10-8-9-11-18(17)27(22)24/h8-14,22H,5-7H2,1-4H3,(H,25,26)/t22-/m0/s1
InChIKeyBMCHERNSNCRNHN-QFIPXVFZSA-N
XLogP4.69
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

prop-2-enyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29109228
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307568
ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228307
prop-2-enyl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228301
prop-2-enyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101195
prop-2-enyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101193
2-methoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343024
1-[(4S)-4-(4-butoxy-3-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 92698637
methyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101236
ethyl (4S)-4-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342766
ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093126
ethyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4886385

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 92693912) is ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OCC)c(OCC)c1.
What is the InChIKey of ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is BMCHERNSNCRNHN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-5-29-19-13-12-16(14-20(19)30-6-2)22-21(23(28)31-7-3)15(4)25-24-26-17-10-8-9-11-18(17)27(22)24/h8-14,22H,5-7H2,1-4H3,(H,25,26)/t22-/m0/s1.
What are the key properties of ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 92693912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).