ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C16H17ClN4O3S — CID 6624917

IUPACethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(C)cc2Cl)nc1N
InChIInChI=1S/C16H17ClN4O3S/c1-3-24-15(23)10-7-19-16(21-14(10)18)25-8-13(22)20-12-5-4-9(2)6-11(12)17/h4-7H,3,8H2,1-2H3,(H,20,22)(H2,18,19,21)
InChIKeyBWVKVQAGKJUAJW-UHFFFAOYSA-N
MW380.86 g/mol
LogP2.93
Rot. Bonds6

About ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 6624917) has the molecular formula C16H17ClN4O3S and a molecular weight of 380.86 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID6624917
Molecular FormulaC16H17ClN4O3S
Molecular Weight380.86 g/mol
Exact Mass380.07
IUPAC Nameethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(C)cc2Cl)nc1N
InChIInChI=1S/C16H17ClN4O3S/c1-3-24-15(23)10-7-19-16(21-14(10)18)25-8-13(22)20-12-5-4-9(2)6-11(12)17/h4-7H,3,8H2,1-2H3,(H,20,22)(H2,18,19,21)
InChIKeyBWVKVQAGKJUAJW-UHFFFAOYSA-N
XLogP2.93
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 6624917) is ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2ccc(C)cc2Cl)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is BWVKVQAGKJUAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3S/c1-3-24-15(23)10-7-19-16(21-14(10)18)25-8-13(22)20-12-5-4-9(2)6-11(12)17/h4-7H,3,8H2,1-2H3,(H,20,22)(H2,18,19,21).
What are the key properties of ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 380.86 g/mol, XLogP of 2.93, 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-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 6624917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).