ethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate

C22H29FN2O2 — CID 139241115

IUPACethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate
SMILESCCCCCCCCc1nc(C)c(C(=O)OCC)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H29FN2O2/c1-4-6-7-8-9-10-11-19-24-16(3)20(22(26)27-5-2)21(25-19)17-12-14-18(23)15-13-17/h12-15H,4-11H2,1-3H3
InChIKeyWSURVWVEHPDNAV-UHFFFAOYSA-N
MW372.48 g/mol
LogP5.67
Rot. Bonds10

About ethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate

ethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate (PubChem CID 139241115) has the molecular formula C22H29FN2O2 and a molecular weight of 372.48 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate
PubChem CID139241115
Molecular FormulaC22H29FN2O2
Molecular Weight372.48 g/mol
Exact Mass372.22
IUPAC Nameethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate
SMILESCCCCCCCCc1nc(C)c(C(=O)OCC)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H29FN2O2/c1-4-6-7-8-9-10-11-19-24-16(3)20(22(26)27-5-2)21(25-19)17-12-14-18(23)15-13-17/h12-15H,4-11H2,1-3H3
InChIKeyWSURVWVEHPDNAV-UHFFFAOYSA-N
XLogP5.67
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate (CID 139241115) is ethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate is CCCCCCCCc1nc(C)c(C(=O)OCC)c(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate?
The InChIKey is WSURVWVEHPDNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O2/c1-4-6-7-8-9-10-11-19-24-16(3)20(22(26)27-5-2)21(25-19)17-12-14-18(23)15-13-17/h12-15H,4-11H2,1-3H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate has a molecular weight of 372.48 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate is sourced from PubChem (CID 139241115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).