ethyl 4-amino-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C16H18N4O4S — CID 1148925

IUPACethyl 4-amino-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2cccc(OC)c2)nc1N
InChIInChI=1S/C16H18N4O4S/c1-3-24-15(22)12-8-18-16(20-14(12)17)25-9-13(21)19-10-5-4-6-11(7-10)23-2/h4-8H,3,9H2,1-2H3,(H,19,21)(H2,17,18,20)
InChIKeyUHPFENNVMQXYRS-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.97
Rot. Bonds7

About ethyl 4-amino-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 1148925) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID1148925
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Nameethyl 4-amino-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2cccc(OC)c2)nc1N
InChIInChI=1S/C16H18N4O4S/c1-3-24-15(22)12-8-18-16(20-14(12)17)25-9-13(21)19-10-5-4-6-11(7-10)23-2/h4-8H,3,9H2,1-2H3,(H,19,21)(H2,17,18,20)
InChIKeyUHPFENNVMQXYRS-UHFFFAOYSA-N
XLogP1.97
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 1148925) is ethyl 4-amino-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2cccc(OC)c2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is UHPFENNVMQXYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-3-24-15(22)12-8-18-16(20-14(12)17)25-9-13(21)19-10-5-4-6-11(7-10)23-2/h4-8H,3,9H2,1-2H3,(H,19,21)(H2,17,18,20).
What are the key properties of ethyl 4-amino-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1148925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).