methyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C26H31N3O4 — CID 29101236

IUPACmethyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOc1cc([C@@H]2C(C(=O)OC)=C(C)Nc3nc4ccccc4n32)ccc1OCCC(C)C
InChIInChI=1S/C26H31N3O4/c1-6-32-22-15-18(11-12-21(22)33-14-13-16(2)3)24-23(25(30)31-5)17(4)27-26-28-19-9-7-8-10-20(19)29(24)26/h7-12,15-16,24H,6,13-14H2,1-5H3,(H,27,28)/t24-/m1/s1
InChIKeyWMASBKSBIIZDIX-XMMPIXPASA-N
MW449.55 g/mol
LogP5.32
Rot. Bonds8

About methyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

methyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29101236) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29101236
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Namemethyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOc1cc([C@@H]2C(C(=O)OC)=C(C)Nc3nc4ccccc4n32)ccc1OCCC(C)C
InChIInChI=1S/C26H31N3O4/c1-6-32-22-15-18(11-12-21(22)33-14-13-16(2)3)24-23(25(30)31-5)17(4)27-26-28-19-9-7-8-10-20(19)29(24)26/h7-12,15-16,24H,6,13-14H2,1-5H3,(H,27,28)/t24-/m1/s1
InChIKeyWMASBKSBIIZDIX-XMMPIXPASA-N
XLogP5.32
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92693912
1-[(4S)-4-(4-butoxy-3-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 92698637
ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228307
prop-2-enyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29109228
prop-2-enyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101195
prop-2-enyl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228301
prop-2-enyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101193
2-methoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343024
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307568
4-(3,4-diethoxyphenyl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 16761733
1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 17035545
prop-2-enyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228310

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of methyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29101236) is methyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for methyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for methyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOc1cc([C@@H]2C(C(=O)OC)=C(C)Nc3nc4ccccc4n32)ccc1OCCC(C)C.
What is the InChIKey of methyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is WMASBKSBIIZDIX-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31N3O4/c1-6-32-22-15-18(11-12-21(22)33-14-13-16(2)3)24-23(25(30)31-5)17(4)27-26-28-19-9-7-8-10-20(19)29(24)26/h7-12,15-16,24H,6,13-14H2,1-5H3,(H,27,28)/t24-/m1/s1.
What are the key properties of methyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
methyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29101236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).