ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C24H27N3O3 — CID 29110685

IUPACethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccccc2C)n2c1nc1ccccc12
InChIInChI=1S/C24H27N3O3/c1-4-6-15-26-22(28)20(23(29)30-5-2)21(17-12-8-7-11-16(17)3)27-19-14-10-9-13-18(19)25-24(26)27/h7-14,20-21H,4-6,15H2,1-3H3/t20-,21-/m0/s1
InChIKeyMHBPTAZQOWZQOX-SFTDATJTSA-N
MW405.50 g/mol
LogP4.26
Rot. Bonds6

About ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29110685) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29110685
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Nameethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccccc2C)n2c1nc1ccccc12
InChIInChI=1S/C24H27N3O3/c1-4-6-15-26-22(28)20(23(29)30-5-2)21(17-12-8-7-11-16(17)3)27-19-14-10-9-13-18(19)25-24(26)27/h7-14,20-21H,4-6,15H2,1-3H3/t20-,21-/m0/s1
InChIKeyMHBPTAZQOWZQOX-SFTDATJTSA-N
XLogP4.26
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110827
ethyl (3R,4R)-1-butyl-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110773
ethyl (3S,4R)-1-butyl-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110772
ethyl 1-butyl-2-oxo-4-pyridin-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 16653654
ethyl (3R,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110843
ethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110842
ethyl 1-butyl-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17229420
ethyl (3R,4R)-1-butyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29103927
ethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110777
ethyl (3R,4S)-4-(furan-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110915
ethyl (3S,4S)-4-(3-methylthiophen-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160269
ethyl (3R,4S)-4-(3-methylthiophen-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160272

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29110685) is ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccccc2C)n2c1nc1ccccc12.
What is the InChIKey of ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is MHBPTAZQOWZQOX-SFTDATJTSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-4-6-15-26-22(28)20(23(29)30-5-2)21(17-12-8-7-11-16(17)3)27-19-14-10-9-13-18(19)25-24(26)27/h7-14,20-21H,4-6,15H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29110685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).