ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C25H29N3O4 — CID 29110900

IUPACethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(OC)cc2)n2c1nc1ccccc12
InChIInChI=1S/C25H29N3O4/c1-4-6-9-16-27-23(29)21(24(30)32-5-2)22(17-12-14-18(31-3)15-13-17)28-20-11-8-7-10-19(20)26-25(27)28/h7-8,10-15,21-22H,4-6,9,16H2,1-3H3/t21-,22+/m0/s1
InChIKeyFIADPNGBWJGJPO-FCHUYYIVSA-N
MW435.52 g/mol
LogP4.35
Rot. Bonds8

About ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29110900) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29110900
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Nameethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(OC)cc2)n2c1nc1ccccc12
InChIInChI=1S/C25H29N3O4/c1-4-6-9-16-27-23(29)21(24(30)32-5-2)22(17-12-14-18(31-3)15-13-17)28-20-11-8-7-10-19(20)26-25(27)28/h7-8,10-15,21-22H,4-6,9,16H2,1-3H3/t21-,22+/m0/s1
InChIKeyFIADPNGBWJGJPO-FCHUYYIVSA-N
XLogP4.35
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4S)-4-(4-ethoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110978
ethyl (3S,4R)-4-(4-ethoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110979
ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29111054
ethyl (3S,4S)-1-butyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110668
ethyl (3R,4R)-4-(4-methoxyphenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160811
ethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40920822
ethyl (3R,4R)-1-butyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29103927
ethyl 1-butyl-4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 16653652
ethyl (3S,4R)-1-butyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110752
ethyl (3R,4S)-1-butyl-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110780
ethyl (3R,4S)-1-butyl-4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29111082
ethyl (3S,4S)-4-(3-ethoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29111036

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29110900) is ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(OC)cc2)n2c1nc1ccccc12.
What is the InChIKey of ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is FIADPNGBWJGJPO-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-4-6-9-16-27-23(29)21(24(30)32-5-2)22(17-12-14-18(31-3)15-13-17)28-20-11-8-7-10-19(20)26-25(27)28/h7-8,10-15,21-22H,4-6,9,16H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29110900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).