ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C25H20FN3O3 — CID 135888691

IUPACethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)Nc2nc3ccccc3n2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C25H20FN3O3/c1-2-32-24(31)21-22(15-7-11-17(26)12-8-15)28-25-27-19-5-3-4-6-20(19)29(25)23(21)16-9-13-18(30)14-10-16/h3-14,23,30H,2H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeySFVYCVSRZJCIAE-QHCPKHFHSA-N
MW429.45 g/mol
LogP4.87
Rot. Bonds4

About ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 135888691) has the molecular formula C25H20FN3O3 and a molecular weight of 429.45 g/mol. Its IUPAC name is ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID135888691
Molecular FormulaC25H20FN3O3
Molecular Weight429.45 g/mol
Exact Mass429.15
IUPAC Nameethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)Nc2nc3ccccc3n2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C25H20FN3O3/c1-2-32-24(31)21-22(15-7-11-17(26)12-8-15)28-25-27-19-5-3-4-6-20(19)29(25)23(21)16-9-13-18(30)14-10-16/h3-14,23,30H,2H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeySFVYCVSRZJCIAE-QHCPKHFHSA-N
XLogP4.87
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate with MolForge

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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 (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093126
ethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888660
ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888605
ethyl (4R)-2-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135896230
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-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342766
2-methoxyethyl (4R)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339158
methyl 4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 3157892
methyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093125
ethyl (4S)-4-(2,4-dichlorophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888600

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 135888691) is ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1=C(c2ccc(F)cc2)Nc2nc3ccccc3n2[C@H]1c1ccc(O)cc1.
What is the InChIKey of ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is SFVYCVSRZJCIAE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20FN3O3/c1-2-32-24(31)21-22(15-7-11-17(26)12-8-15)28-25-27-19-5-3-4-6-20(19)29(25)23(21)16-9-13-18(30)14-10-16/h3-14,23,30H,2H2,1H3,(H,27,28)/t23-/m0/s1.
What are the key properties of ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 429.45 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 135888691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).