ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C25H29N3O6 — CID 29110811

IUPACethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cc(OC)c(O)c(OC)c2)n2c1nc1ccccc12
InChIInChI=1S/C25H29N3O6/c1-5-7-12-27-23(30)20(24(31)34-6-2)21(15-13-18(32-3)22(29)19(14-15)33-4)28-17-11-9-8-10-16(17)26-25(27)28/h8-11,13-14,20-21,29H,5-7,12H2,1-4H3/t20-,21+/m1/s1
InChIKeyUDKBLNLGECMRIC-RTWAWAEBSA-N
MW467.52 g/mol
LogP3.67
Rot. Bonds8

About ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29110811) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29110811
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Nameethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cc(OC)c(O)c(OC)c2)n2c1nc1ccccc12
InChIInChI=1S/C25H29N3O6/c1-5-7-12-27-23(30)20(24(31)34-6-2)21(15-13-18(32-3)22(29)19(14-15)33-4)28-17-11-9-8-10-16(17)26-25(27)28/h8-11,13-14,20-21,29H,5-7,12H2,1-4H3/t20-,21+/m1/s1
InChIKeyUDKBLNLGECMRIC-RTWAWAEBSA-N
XLogP3.67
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29111082
ethyl (3S,4S)-1-butyl-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29103982
ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110900
ethyl 1-butyl-4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 16653652
ethyl (3R,4S)-1-butyl-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110780
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 (3S,4R)-1-butyl-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110772
ethyl (3R,4R)-1-butyl-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110773
ethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110634
ethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29104066

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29110811) is ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cc(OC)c(O)c(OC)c2)n2c1nc1ccccc12.
What is the InChIKey of ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is UDKBLNLGECMRIC-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-5-7-12-27-23(30)20(24(31)34-6-2)21(15-13-18(32-3)22(29)19(14-15)33-4)28-17-11-9-8-10-16(17)26-25(27)28/h8-11,13-14,20-21,29H,5-7,12H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29110811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).