ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate

C15H15N3O3S — CID 39847946

IUPACethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NC(=O)c1ccccc1
InChIInChI=1S/C15H15N3O3S/c1-3-21-14(20)11-9-16-15(22-2)18-12(11)17-13(19)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,16,17,18,19)
InChIKeyDUFVFFHJOISBAY-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.63
Rot. Bonds5

About ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 39847946) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID39847946
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Nameethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NC(=O)c1ccccc1
InChIInChI=1S/C15H15N3O3S/c1-3-21-14(20)11-9-16-15(22-2)18-12(11)17-13(19)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,16,17,18,19)
InChIKeyDUFVFFHJOISBAY-UHFFFAOYSA-N
XLogP2.63
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-benzamido-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 2-methylsulfanyl-4-[2-(2-phenylacetyl)hydrazinyl]pyrimidine-5-carboxylate
CID 23016666
ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 20913925
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 3833880
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071
ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 54183376
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 59681435
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 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
CID 71224457

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate (CID 39847946) is ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NC(=O)c1ccccc1.
What is the InChIKey of ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is DUFVFFHJOISBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-3-21-14(20)11-9-16-15(22-2)18-12(11)17-13(19)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,16,17,18,19).
What are the key properties of ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 317.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 39847946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).