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

C26H23N3O3 — CID 135888660

IUPACethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccccc1
InChIInChI=1S/C26H23N3O3/c1-3-32-25(30)22-23(17-13-15-19(31-2)16-14-17)28-26-27-20-11-7-8-12-21(20)29(26)24(22)18-9-5-4-6-10-18/h4-16,24H,3H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyANTAMWACWZQJIC-XMMPIXPASA-N
MW425.49 g/mol
LogP5.03
Rot. Bonds5

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

ethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 135888660) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID135888660
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Nameethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccccc1
InChIInChI=1S/C26H23N3O3/c1-3-32-25(30)22-23(17-13-15-19(31-2)16-14-17)28-26-27-20-11-7-8-12-21(20)29(26)24(22)18-9-5-4-6-10-18/h4-16,24H,3H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyANTAMWACWZQJIC-XMMPIXPASA-N
XLogP5.03
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4S)-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888615
ethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135896230
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-(3-chlorophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888584
ethyl (4R)-4-(2-methoxyphenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888594
ethyl (4S)-4-(2,4-dichlorophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888600
ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093126
ethyl (4S)-4-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342766
ethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339099
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307568
ethyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4886385

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 135888660) is ethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is ANTAMWACWZQJIC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23N3O3/c1-3-32-25(30)22-23(17-13-15-19(31-2)16-14-17)28-26-27-20-11-7-8-12-21(20)29(26)24(22)18-9-5-4-6-10-18/h4-16,24H,3H2,1-2H3,(H,27,28)/t24-/m1/s1.
What are the key properties of ethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 135888660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).