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

C31H33N3O4 — CID 135896230

IUPACethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C31H33N3O4/c1-5-37-30(35)27-28(21-10-14-23(36-4)15-11-21)33-31-32-25-8-6-7-9-26(25)34(31)29(27)22-12-16-24(17-13-22)38-19-18-20(2)3/h6-17,20,29H,5,18-19H2,1-4H3,(H,32,33)/t29-/m1/s1
InChIKeyRTLBQBFKZXXDAB-GDLZYMKVSA-N
MW511.62 g/mol
LogP6.46
Rot. Bonds9

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

ethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 135896230) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is ethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID135896230
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Nameethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C31H33N3O4/c1-5-37-30(35)27-28(21-10-14-23(36-4)15-11-21)33-31-32-25-8-6-7-9-26(25)34(31)29(27)22-12-16-24(17-13-22)38-19-18-20(2)3/h6-17,20,29H,5,18-19H2,1-4H3,(H,32,33)/t29-/m1/s1
InChIKeyRTLBQBFKZXXDAB-GDLZYMKVSA-N
XLogP6.46
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate with MolForge

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Related Compounds

ethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888660
ethyl (4S)-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888615
ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888691
ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888605
ethyl (4R)-4-(2-methoxyphenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888594
ethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895887
2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228297
2-methoxyethyl 4-(4-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228296
butyl (4S)-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40634073
butyl (4R)-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40634072
ethyl (4R)-4-(3-chlorophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888584
methyl (4R)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101236

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 135896230) is ethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCCC(C)C)cc1.
What is the InChIKey of ethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is RTLBQBFKZXXDAB-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-5-37-30(35)27-28(21-10-14-23(36-4)15-11-21)33-31-32-25-8-6-7-9-26(25)34(31)29(27)22-12-16-24(17-13-22)38-19-18-20(2)3/h6-17,20,29H,5,18-19H2,1-4H3,(H,32,33)/t29-/m1/s1.
What are the key properties of ethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 135896230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).