ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate

C12H17N3O4S — CID 78987540

IUPACethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC(C)C(=O)OCC)nc1N
InChIInChI=1S/C12H17N3O4S/c1-4-18-10(16)7(3)20-12-14-6-8(9(13)15-12)11(17)19-5-2/h6-7H,4-5H2,1-3H3,(H2,13,14,15)
InChIKeyXFGLERCKFACTHJ-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.28
Rot. Bonds6

About ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate (PubChem CID 78987540) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
PubChem CID78987540
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Nameethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC(C)C(=O)OCC)nc1N
InChIInChI=1S/C12H17N3O4S/c1-4-18-10(16)7(3)20-12-14-6-8(9(13)15-12)11(17)19-5-2/h6-7H,4-5H2,1-3H3,(H2,13,14,15)
InChIKeyXFGLERCKFACTHJ-UHFFFAOYSA-N
XLogP1.28
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
CID 864485
ethyl 4-amino-2-(1-methoxypropan-2-ylsulfanyl)pyrimidine-5-carboxylate
CID 79035174
ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 48923573
ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 865445
ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 78913166
ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742770
ethyl 4-amino-2-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3167465
ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
CID 78910001
ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
CID 82928927
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 861804
ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 17401982
ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3168505

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate (CID 78987540) is ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC(C)C(=O)OCC)nc1N.
What is the InChIKey of ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate?
The InChIKey is XFGLERCKFACTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-4-18-10(16)7(3)20-12-14-6-8(9(13)15-12)11(17)19-5-2/h6-7H,4-5H2,1-3H3,(H2,13,14,15).
What are the key properties of ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 78987540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).