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

C15H15ClN4O3S — CID 1123893

IUPACethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2cccc(Cl)c2)nc1N
InChIInChI=1S/C15H15ClN4O3S/c1-2-23-14(22)11-7-18-15(20-13(11)17)24-8-12(21)19-10-5-3-4-9(16)6-10/h3-7H,2,8H2,1H3,(H,19,21)(H2,17,18,20)
InChIKeyNQKFBIBVLMBUPK-UHFFFAOYSA-N
MW366.83 g/mol
LogP2.62
Rot. Bonds6

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

ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 1123893) has the molecular formula C15H15ClN4O3S and a molecular weight of 366.83 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID1123893
Molecular FormulaC15H15ClN4O3S
Molecular Weight366.83 g/mol
Exact Mass366.06
IUPAC Nameethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2cccc(Cl)c2)nc1N
InChIInChI=1S/C15H15ClN4O3S/c1-2-23-14(22)11-7-18-15(20-13(11)17)24-8-12(21)19-10-5-3-4-9(16)6-10/h3-7H,2,8H2,1H3,(H,19,21)(H2,17,18,20)
InChIKeyNQKFBIBVLMBUPK-UHFFFAOYSA-N
XLogP2.62
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 40574640
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ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1123906
ethyl 4-amino-2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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ethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate
CID 23913587
ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 6624917
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906339
ethyl 4-amino-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16542964
ethyl 4-amino-2-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16601512
diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 31830549
ethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
CID 1157515
ethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 1123893) is ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2cccc(Cl)c2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is NQKFBIBVLMBUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3S/c1-2-23-14(22)11-7-18-15(20-13(11)17)24-8-12(21)19-10-5-3-4-9(16)6-10/h3-7H,2,8H2,1H3,(H,19,21)(H2,17,18,20).
What are the key properties of ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 366.83 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1123893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).