ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C24H31N3O3 — CID 99962473

IUPACethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1[C@@H]1CC=CCC1
InChIInChI=1S/C24H31N3O3/c1-4-30-23(29)20-21(17-10-6-5-7-11-17)27-19-13-9-8-12-18(19)25-24(27)26(22(20)28)15-14-16(2)3/h5-6,8-9,12-13,16-17,20-21H,4,7,10-11,14-15H2,1-3H3/t17-,20+,21-/m1/s1
InChIKeyFCLOAWQVNAAUKG-JRGCBEDISA-N
MW409.53 g/mol
LogP4.51
Rot. Bonds6

About ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 99962473) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID99962473
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Nameethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1[C@@H]1CC=CCC1
InChIInChI=1S/C24H31N3O3/c1-4-30-23(29)20-21(17-10-6-5-7-11-17)27-19-13-9-8-12-18(19)25-24(27)26(22(20)28)15-14-16(2)3/h5-6,8-9,12-13,16-17,20-21H,4,7,10-11,14-15H2,1-3H3/t17-,20+,21-/m1/s1
InChIKeyFCLOAWQVNAAUKG-JRGCBEDISA-N
XLogP4.51
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 43854495
ethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 99962483
ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 99962480
ethyl (3R,4S)-1-(3-methylbutyl)-2-oxo-4-phenyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40989790
ethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136848733
ethyl (3S,4R)-4-(4-fluorophenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160804
ethyl (3R,4R)-4-(4-methoxyphenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160811
ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160840
ethyl (3S,4S)-4-(4-fluorophenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160800
ethyl (3S,4S)-4-(4-ethoxyphenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160897
ethyl (3R,4S)-4-(4-ethoxyphenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160896
ethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160892

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 99962473) is ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1[C@@H]1CC=CCC1.
What is the InChIKey of ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is FCLOAWQVNAAUKG-JRGCBEDISA-N. The full InChI is InChI=1S/C24H31N3O3/c1-4-30-23(29)20-21(17-10-6-5-7-11-17)27-19-13-9-8-12-18(19)25-24(27)26(22(20)28)15-14-16(2)3/h5-6,8-9,12-13,16-17,20-21H,4,7,10-11,14-15H2,1-3H3/t17-,20+,21-/m1/s1.
What are the key properties of ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 99962473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).