ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C27H33N3O6 — CID 29160864

IUPACethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H33N3O6/c1-7-36-26(32)22-23(17-14-20(33-4)24(35-6)21(15-17)34-5)30-19-11-9-8-10-18(19)28-27(30)29(25(22)31)13-12-16(2)3/h8-11,14-16,22-23H,7,12-13H2,1-6H3/t22-,23+/m1/s1
InChIKeyPPSSISSXIIWOMZ-PKTZIBPZSA-N
MW495.58 g/mol
LogP4.22
Rot. Bonds9

About ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29160864) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29160864
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Nameethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H33N3O6/c1-7-36-26(32)22-23(17-14-20(33-4)24(35-6)21(15-17)34-5)30-19-11-9-8-10-18(19)28-27(30)29(25(22)31)13-12-16(2)3/h8-11,14-16,22-23H,7,12-13H2,1-6H3/t22-,23+/m1/s1
InChIKeyPPSSISSXIIWOMZ-PKTZIBPZSA-N
XLogP4.22
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4R)-4-(4-methoxyphenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160811
ethyl (3R,4S)-1-(3-methylbutyl)-2-oxo-4-phenyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40989790
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,4R)-4-(3-fluorophenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160945
ethyl (3S,4S)-4-(3-fluorophenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160944
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-(4-ethoxyphenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160897
ethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160892
ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110811
ethyl (3S,4S)-1-(3-methylbutyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160820
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)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29160864) is ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is PPSSISSXIIWOMZ-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-7-36-26(32)22-23(17-14-20(33-4)24(35-6)21(15-17)34-5)30-19-11-9-8-10-18(19)28-27(30)29(25(22)31)13-12-16(2)3/h8-11,14-16,22-23H,7,12-13H2,1-6H3/t22-,23+/m1/s1.
What are the key properties of ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29160864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).