ethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate

C26H25FN2O2 — CID 135003994

IUPACethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(Cc2ccccc2)CN(c2ccc(F)cc2)C1
InChIInChI=1S/C26H25FN2O2/c1-2-31-26(30)24-18-28(23-15-13-22(27)14-16-23)19-29(17-20-9-5-3-6-10-20)25(24)21-11-7-4-8-12-21/h3-16H,2,17-19H2,1H3
InChIKeyOPQYRYSYVKBZGD-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.08
Rot. Bonds6

About ethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate

ethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate (PubChem CID 135003994) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate
PubChem CID135003994
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Nameethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(Cc2ccccc2)CN(c2ccc(F)cc2)C1
InChIInChI=1S/C26H25FN2O2/c1-2-31-26(30)24-18-28(23-15-13-22(27)14-16-23)19-29(17-20-9-5-3-6-10-20)25(24)21-11-7-4-8-12-21/h3-16H,2,17-19H2,1H3
InChIKeyOPQYRYSYVKBZGD-UHFFFAOYSA-N
XLogP5.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate (CID 135003994) is ethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)N(Cc2ccccc2)CN(c2ccc(F)cc2)C1.
What is the InChIKey of ethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate?
The InChIKey is OPQYRYSYVKBZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O2/c1-2-31-26(30)24-18-28(23-15-13-22(27)14-16-23)19-29(17-20-9-5-3-6-10-20)25(24)21-11-7-4-8-12-21/h3-16H,2,17-19H2,1H3.
What are the key properties of ethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate?
ethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135003994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).