ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate

C17H19FN4O3S — CID 50758224

IUPACethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC(CC)C(=O)Nc2ccc(F)cc2)nc1N
InChIInChI=1S/C17H19FN4O3S/c1-3-13(15(23)21-11-7-5-10(18)6-8-11)26-17-20-9-12(14(19)22-17)16(24)25-4-2/h5-9,13H,3-4H2,1-2H3,(H,21,23)(H2,19,20,22)
InChIKeyZKARRCRFYLTKQV-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.88
Rot. Bonds7

About ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 50758224) has the molecular formula C17H19FN4O3S and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
PubChem CID50758224
Molecular FormulaC17H19FN4O3S
Molecular Weight378.43 g/mol
Exact Mass378.12
IUPAC Nameethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC(CC)C(=O)Nc2ccc(F)cc2)nc1N
InChIInChI=1S/C17H19FN4O3S/c1-3-13(15(23)21-11-7-5-10(18)6-8-11)26-17-20-9-12(14(19)22-17)16(24)25-4-2/h5-9,13H,3-4H2,1-2H3,(H,21,23)(H2,19,20,22)
InChIKeyZKARRCRFYLTKQV-UHFFFAOYSA-N
XLogP2.88
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742717
ethyl 4-amino-2-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758211
ethyl 4-amino-2-[(2R)-1-anilino-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 7346109
ethyl 4-amino-2-[(2S)-1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742761
ethyl 4-amino-2-[(2S)-1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742723
ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758202
ethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758221
ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 865445
(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
CID 864485
ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
CID 78987540
ethyl 4-amino-2-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3167465
ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 20913925

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate (CID 50758224) is ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC(CC)C(=O)Nc2ccc(F)cc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is ZKARRCRFYLTKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3S/c1-3-13(15(23)21-11-7-5-10(18)6-8-11)26-17-20-9-12(14(19)22-17)16(24)25-4-2/h5-9,13H,3-4H2,1-2H3,(H,21,23)(H2,19,20,22).
What are the key properties of ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 50758224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).