ethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C17H19FN4O3S — CID 16543038

IUPACethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N(C)Cc2ccc(F)cc2)nc1N
InChIInChI=1S/C17H19FN4O3S/c1-3-25-16(24)13-8-20-17(21-15(13)19)26-10-14(23)22(2)9-11-4-6-12(18)7-5-11/h4-8H,3,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyUIWFJVNNERLNLR-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.13
Rot. Bonds7

About ethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 16543038) has the molecular formula C17H19FN4O3S and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID16543038
Molecular FormulaC17H19FN4O3S
Molecular Weight378.43 g/mol
Exact Mass378.12
IUPAC Nameethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N(C)Cc2ccc(F)cc2)nc1N
InChIInChI=1S/C17H19FN4O3S/c1-3-25-16(24)13-8-20-17(21-15(13)19)26-10-14(23)22(2)9-11-4-6-12(18)7-5-11/h4-8H,3,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyUIWFJVNNERLNLR-UHFFFAOYSA-N
XLogP2.13
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1172846
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CID 40673209
ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16542967
ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 861804
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 55578363
ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 20913474
ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
CID 16543032
ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
CID 78968423
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-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1163095
ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 16543038) is ethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N(C)Cc2ccc(F)cc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is UIWFJVNNERLNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3S/c1-3-25-16(24)13-8-20-17(21-15(13)19)26-10-14(23)22(2)9-11-4-6-12(18)7-5-11/h4-8H,3,9-10H2,1-2H3,(H2,19,20,21).
What are the key properties of ethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 16543038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).