ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate

C15H15FN4O3S — CID 20913925

IUPACethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H15FN4O3S/c1-3-23-13(21)11-8-17-15(24-2)20-12(11)19-14(22)18-10-6-4-9(16)5-7-10/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)
InChIKeyGQLJTFQGZMWLGX-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.16
Rot. Bonds5

About ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 20913925) has the molecular formula C15H15FN4O3S and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID20913925
Molecular FormulaC15H15FN4O3S
Molecular Weight350.38 g/mol
Exact Mass350.08
IUPAC Nameethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H15FN4O3S/c1-3-23-13(21)11-8-17-15(24-2)20-12(11)19-14(22)18-10-6-4-9(16)5-7-10/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)
InChIKeyGQLJTFQGZMWLGX-UHFFFAOYSA-N
XLogP3.16
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-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-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071
ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethyl 6-[(4-fluorophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 11998862
ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
CID 139315229
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 59681435
ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 54183376
ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 3833880
dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 9151261
ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 139270537
ethyl 4-[4-(4,6-dimethylpyrimidin-2-yl)oxyanilino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108777214

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate (CID 20913925) is ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NC(=O)Nc1ccc(F)cc1.
What is the InChIKey of ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is GQLJTFQGZMWLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O3S/c1-3-23-13(21)11-8-17-15(24-2)20-12(11)19-14(22)18-10-6-4-9(16)5-7-10/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22).
What are the key properties of ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 350.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 20913925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).