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

C16H17BrN4O3S — CID 17336731

IUPACethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(Br)cc2C)nc1N
InChIInChI=1S/C16H17BrN4O3S/c1-3-24-15(23)11-7-19-16(21-14(11)18)25-8-13(22)20-12-5-4-10(17)6-9(12)2/h4-7H,3,8H2,1-2H3,(H,20,22)(H2,18,19,21)
InChIKeySSQXJCUESYNCKG-UHFFFAOYSA-N
MW425.31 g/mol
LogP3.04
Rot. Bonds6

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

ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 17336731) has the molecular formula C16H17BrN4O3S and a molecular weight of 425.31 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID17336731
Molecular FormulaC16H17BrN4O3S
Molecular Weight425.31 g/mol
Exact Mass424.02
IUPAC Nameethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(Br)cc2C)nc1N
InChIInChI=1S/C16H17BrN4O3S/c1-3-24-15(23)11-7-19-16(21-14(11)18)25-8-13(22)20-12-5-4-10(17)6-9(12)2/h4-7H,3,8H2,1-2H3,(H,20,22)(H2,18,19,21)
InChIKeySSQXJCUESYNCKG-UHFFFAOYSA-N
XLogP3.04
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906305
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CID 40574640
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CID 78906339
ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1123893
ethyl 4-amino-2-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16601512
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 17336731) is ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2ccc(Br)cc2C)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is SSQXJCUESYNCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3S/c1-3-24-15(23)11-7-19-16(21-14(11)18)25-8-13(22)20-12-5-4-10(17)6-9(12)2/h4-7H,3,8H2,1-2H3,(H,20,22)(H2,18,19,21).
What are the key properties of ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 425.31 g/mol, XLogP of 3.04, 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-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 17336731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).