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

C17H20N4O4S — CID 1123906

IUPACethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(OCC)cc2)nc1N
InChIInChI=1S/C17H20N4O4S/c1-3-24-12-7-5-11(6-8-12)20-14(22)10-26-17-19-9-13(15(18)21-17)16(23)25-4-2/h5-9H,3-4,10H2,1-2H3,(H,20,22)(H2,18,19,21)
InChIKeyFJGVQFKYYKXJTC-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.37
Rot. Bonds8

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

ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 1123906) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID1123906
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Nameethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(OCC)cc2)nc1N
InChIInChI=1S/C17H20N4O4S/c1-3-24-12-7-5-11(6-8-12)20-14(22)10-26-17-19-9-13(15(18)21-17)16(23)25-4-2/h5-9H,3-4,10H2,1-2H3,(H,20,22)(H2,18,19,21)
InChIKeyFJGVQFKYYKXJTC-UHFFFAOYSA-N
XLogP2.37
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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ethyl 4-amino-2-[2-[2-[2-(4-ethylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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ethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
CID 1157515
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906339
ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906305
ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 31830535
ethyl 4-amino-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16542964
ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 17336731
ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 6624917
ethyl 4-amino-2-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16601512

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 1123906) is ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2ccc(OCC)cc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is FJGVQFKYYKXJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-3-24-12-7-5-11(6-8-12)20-14(22)10-26-17-19-9-13(15(18)21-17)16(23)25-4-2/h5-9H,3-4,10H2,1-2H3,(H,20,22)(H2,18,19,21).
What are the key properties of ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 2.37, 8 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-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1123906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).