ethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate

C17H17N3O3S — CID 2825648

IUPACethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC=CC(=O)c2ccc(C)cc2)nc1N
InChIInChI=1S/C17H17N3O3S/c1-3-23-16(22)13-10-19-17(20-15(13)18)24-9-8-14(21)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H2,18,19,20)
InChIKeyJCORKPWXEJHZSU-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.03
Rot. Bonds6

About ethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 2825648) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is ethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate
PubChem CID2825648
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Nameethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC=CC(=O)c2ccc(C)cc2)nc1N
InChIInChI=1S/C17H17N3O3S/c1-3-23-16(22)13-10-19-17(20-15(13)18)24-9-8-14(21)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H2,18,19,20)
InChIKeyJCORKPWXEJHZSU-UHFFFAOYSA-N
XLogP3.03
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-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-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate (CID 2825648) is ethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC=CC(=O)c2ccc(C)cc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is JCORKPWXEJHZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-3-23-16(22)13-10-19-17(20-15(13)18)24-9-8-14(21)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H2,18,19,20).
What are the key properties of ethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 2825648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).