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

C25H29N3O7 — CID 29160681

IUPACethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C25H29N3O7/c1-6-35-24(30)19-20(15-11-12-18(32-3)22(34-5)21(15)33-4)28-17-10-8-7-9-16(17)26-25(28)27(23(19)29)13-14-31-2/h7-12,19-20H,6,13-14H2,1-5H3/t19-,20+/m1/s1
InChIKeyKQFAEYZCVZTHMX-UXHICEINSA-N
MW483.52 g/mol
LogP2.82
Rot. Bonds9

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

ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29160681) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29160681
Molecular FormulaC25H29N3O7
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Nameethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C25H29N3O7/c1-6-35-24(30)19-20(15-11-12-18(32-3)22(34-5)21(15)33-4)28-17-10-8-7-9-16(17)26-25(28)27(23(19)29)13-14-31-2/h7-12,19-20H,6,13-14H2,1-5H3/t19-,20+/m1/s1
InChIKeyKQFAEYZCVZTHMX-UXHICEINSA-N
XLogP2.82
TPSA101.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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,4S)-4-(2,4-dimethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160684
ethyl (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160690
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 (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-phenyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40989782
ethyl (3R,4R)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160767
ethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160315
ethyl (3S,4R)-1-(2-methoxyethyl)-2-oxo-4-pyridin-4-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29136329
ethyl 1-(2-methoxyethyl)-4-(3-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17036526
ethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17036521
ethyl (3S,4S)-4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160330

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29160681) is ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1OC.
What is the InChIKey of ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is KQFAEYZCVZTHMX-UXHICEINSA-N. The full InChI is InChI=1S/C25H29N3O7/c1-6-35-24(30)19-20(15-11-12-18(32-3)22(34-5)21(15)33-4)28-17-10-8-7-9-16(17)26-25(28)27(23(19)29)13-14-31-2/h7-12,19-20H,6,13-14H2,1-5H3/t19-,20+/m1/s1.
What are the key properties of ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29160681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).