ethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate

C22H23FN2O2 — CID 23052365

IUPACethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate
SMILESCCOC(=O)N1C(c2ccc(F)cc2)=CC(c2ccccc2)=NC1C(C)C
InChIInChI=1S/C22H23FN2O2/c1-4-27-22(26)25-20(17-10-12-18(23)13-11-17)14-19(24-21(25)15(2)3)16-8-6-5-7-9-16/h5-15,21H,4H2,1-3H3
InChIKeyCGCKAMFYYHUHJD-UHFFFAOYSA-N
MW366.44 g/mol
LogP5.11
Rot. Bonds4

About ethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate

ethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate (PubChem CID 23052365) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is ethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate
PubChem CID23052365
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Nameethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate
SMILESCCOC(=O)N1C(c2ccc(F)cc2)=CC(c2ccccc2)=NC1C(C)C
InChIInChI=1S/C22H23FN2O2/c1-4-27-22(26)25-20(17-10-12-18(23)13-11-17)14-19(24-21(25)15(2)3)16-8-6-5-7-9-16/h5-15,21H,4H2,1-3H3
InChIKeyCGCKAMFYYHUHJD-UHFFFAOYSA-N
XLogP5.11
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate?
The IUPAC name of ethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate (CID 23052365) is ethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate.
What is the SMILES notation for ethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate?
The canonical SMILES for ethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate is CCOC(=O)N1C(c2ccc(F)cc2)=CC(c2ccccc2)=NC1C(C)C.
What is the InChIKey of ethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate?
The InChIKey is CGCKAMFYYHUHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-4-27-22(26)25-20(17-10-12-18(23)13-11-17)14-19(24-21(25)15(2)3)16-8-6-5-7-9-16/h5-15,21H,4H2,1-3H3.
What are the key properties of ethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate?
ethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-fluorophenyl)-4-phenyl-2-propan-2-yl-2H-pyrimidine-1-carboxylate is sourced from PubChem (CID 23052365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).