ethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate

C17H18N4O4S — CID 1157515

IUPACethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2ccc(NC(C)=O)cc2)nc1N
InChIInChI=1S/C17H18N4O4S/c1-3-25-16(24)13-8-19-17(21-15(13)18)26-9-14(23)11-4-6-12(7-5-11)20-10(2)22/h4-8H,3,9H2,1-2H3,(H,20,22)(H2,18,19,21)
InChIKeyNBCMLDMLMXTVTE-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.17
Rot. Bonds7

About ethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate

ethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate (PubChem CID 1157515) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is ethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
PubChem CID1157515
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Nameethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2ccc(NC(C)=O)cc2)nc1N
InChIInChI=1S/C17H18N4O4S/c1-3-25-16(24)13-8-19-17(21-15(13)18)26-9-14(23)11-4-6-12(7-5-11)20-10(2)22/h4-8H,3,9H2,1-2H3,(H,20,22)(H2,18,19,21)
InChIKeyNBCMLDMLMXTVTE-UHFFFAOYSA-N
XLogP2.17
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate (CID 1157515) is ethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)c2ccc(NC(C)=O)cc2)nc1N.
What is the InChIKey of ethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate?
The InChIKey is NBCMLDMLMXTVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-3-25-16(24)13-8-19-17(21-15(13)18)26-9-14(23)11-4-6-12(7-5-11)20-10(2)22/h4-8H,3,9H2,1-2H3,(H,20,22)(H2,18,19,21).
What are the key properties of ethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate?
ethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate is sourced from PubChem (CID 1157515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).