ethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C25H29N3O3S — CID 29160892

IUPACethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C25H29N3O3S/c1-5-31-24(30)21-22(17-10-12-18(32-4)13-11-17)28-20-9-7-6-8-19(20)26-25(28)27(23(21)29)15-14-16(2)3/h6-13,16,21-22H,5,14-15H2,1-4H3/t21-,22+/m1/s1
InChIKeyDXJUTPHNTNFUER-YADHBBJMSA-N
MW451.59 g/mol
LogP4.92
Rot. Bonds7

About ethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29160892) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29160892
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Nameethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C25H29N3O3S/c1-5-31-24(30)21-22(17-10-12-18(32-4)13-11-17)28-20-9-7-6-8-19(20)26-25(28)27(23(21)29)15-14-16(2)3/h6-13,16,21-22H,5,14-15H2,1-4H3/t21-,22+/m1/s1
InChIKeyDXJUTPHNTNFUER-YADHBBJMSA-N
XLogP4.92
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S,4R)-4-(4-fluorophenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160804
ethyl (3S,4S)-4-(4-fluorophenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160800
ethyl (3R,4S)-1-(3-methylbutyl)-2-oxo-4-phenyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40989790
ethyl (3R,4R)-4-(4-methoxyphenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160811
ethyl (3S,4S)-4-(4-ethoxyphenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160897
ethyl (3R,4R)-1-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160430
ethyl (3R,4S)-4-(4-ethoxyphenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160896
ethyl (3S,4S)-4-(3-fluorophenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160944
ethyl (3R,4R)-4-(3-fluorophenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160945
ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160910
ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160864
ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160840

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29160892) is ethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-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]1c1ccc(SC)cc1.
What is the InChIKey of ethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is DXJUTPHNTNFUER-YADHBBJMSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-5-31-24(30)21-22(17-10-12-18(32-4)13-11-17)28-20-9-7-6-8-19(20)26-25(28)27(23(21)29)15-14-16(2)3/h6-13,16,21-22H,5,14-15H2,1-4H3/t21-,22+/m1/s1.
What are the key properties of ethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29160892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).