ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate

C20H20FN3O2 — CID 71622602

IUPACethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccn2)=NC1(C)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O2/c1-4-26-19(25)17-13(2)23-18(16-7-5-6-12-22-16)24-20(17,3)14-8-10-15(21)11-9-14/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyPUUGSNWIWQLWDB-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.32
Rot. Bonds4

About ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate

ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate (PubChem CID 71622602) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate
PubChem CID71622602
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Nameethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccn2)=NC1(C)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O2/c1-4-26-19(25)17-13(2)23-18(16-7-5-6-12-22-16)24-20(17,3)14-8-10-15(21)11-9-14/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyPUUGSNWIWQLWDB-UHFFFAOYSA-N
XLogP3.32
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate
CID 153410202
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 22960864
ethyl 3,5-difluoro-2-pyridin-2-ylbenzoate
CID 56590056
methyl 6'-methyl-2'-pyridin-2-ylspiro[1,2-dihydroindene-3,4'-1H-pyrimidine]-5'-carboxylate
CID 71622604
ethyl (4R)-6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6976335
ethyl pyridine-2-carboxylate
CID 17307
ethyl 4-chloro-3-pyridin-2-yl-1H-pyrazole-5-carboxylate
CID 601590
ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate
CID 70471541
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 4-(2-bromo-4-fluorophenyl)-6-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 46852197
ethyl 3-ethyl-6-methyl-4-pyridin-2-yl-1,4-dihydropyridazine-5-carboxylate
CID 70548839
diethyl 2-pyridin-2-ylpyridine-3,4-dicarboxylate;ruthenium
CID 174651960

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate (CID 71622602) is ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(c2ccccn2)=NC1(C)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate?
The InChIKey is PUUGSNWIWQLWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-4-26-19(25)17-13(2)23-18(16-7-5-6-12-22-16)24-20(17,3)14-8-10-15(21)11-9-14/h5-12H,4H2,1-3H3,(H,23,24).
What are the key properties of ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-pyridin-2-yl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 71622602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).