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

C25H22F2N2O2 — CID 102036370

IUPACethyl 1,3-bis(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(c2ccc(F)cc2)CN(c2ccc(F)cc2)C1
InChIInChI=1S/C25H22F2N2O2/c1-2-31-25(30)23-16-28(21-12-8-19(26)9-13-21)17-29(22-14-10-20(27)11-15-22)24(23)18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3
InChIKeyYRLADFHRSRLAET-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.22
Rot. Bonds5

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

ethyl 1,3-bis(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate (PubChem CID 102036370) has the molecular formula C25H22F2N2O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is ethyl 1,3-bis(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-bis(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate
PubChem CID102036370
Molecular FormulaC25H22F2N2O2
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Nameethyl 1,3-bis(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(c2ccc(F)cc2)CN(c2ccc(F)cc2)C1
InChIInChI=1S/C25H22F2N2O2/c1-2-31-25(30)23-16-28(21-12-8-19(26)9-13-21)17-29(22-14-10-20(27)11-15-22)24(23)18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3
InChIKeyYRLADFHRSRLAET-UHFFFAOYSA-N
XLogP5.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-bis(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 1,3-bis(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate (CID 102036370) is ethyl 1,3-bis(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1,3-bis(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1,3-bis(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)N(c2ccc(F)cc2)CN(c2ccc(F)cc2)C1.
What is the InChIKey of ethyl 1,3-bis(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate?
The InChIKey is YRLADFHRSRLAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O2/c1-2-31-25(30)23-16-28(21-12-8-19(26)9-13-21)17-29(22-14-10-20(27)11-15-22)24(23)18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3.
What are the key properties of ethyl 1,3-bis(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate?
ethyl 1,3-bis(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-bis(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 102036370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).