ethyl 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate

C16H13FN4O3 — CID 10131459

IUPACethyl 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1ccc(F)c(C#N)c1
InChIInChI=1S/C16H13FN4O3/c1-3-24-16(23)21-14(12(8-19)9(2)20-15(21)22)10-4-5-13(17)11(6-10)7-18/h4-6,14H,3H2,1-2H3,(H,20,22)
InChIKeyTWDGPNZUSOWQHE-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.72
Rot. Bonds2

About ethyl 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate

ethyl 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate (PubChem CID 10131459) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is ethyl 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
PubChem CID10131459
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Nameethyl 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1ccc(F)c(C#N)c1
InChIInChI=1S/C16H13FN4O3/c1-3-24-16(23)21-14(12(8-19)9(2)20-15(21)22)10-4-5-13(17)11(6-10)7-18/h4-6,14H,3H2,1-2H3,(H,20,22)
InChIKeyTWDGPNZUSOWQHE-UHFFFAOYSA-N
XLogP2.72
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-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 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate (CID 10131459) is ethyl 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate is CCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1ccc(F)c(C#N)c1.
What is the InChIKey of ethyl 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The InChIKey is TWDGPNZUSOWQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3/c1-3-24-16(23)21-14(12(8-19)9(2)20-15(21)22)10-4-5-13(17)11(6-10)7-18/h4-6,14H,3H2,1-2H3,(H,20,22).
What are the key properties of ethyl 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
ethyl 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate has a molecular weight of 328.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-(3-cyano-4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate is sourced from PubChem (CID 10131459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).