ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate

C11H17N3O3S — CID 59681435

IUPACethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NC[C@H](C)O
InChIInChI=1S/C11H17N3O3S/c1-4-17-10(16)8-6-13-11(18-3)14-9(8)12-5-7(2)15/h6-7,15H,4-5H2,1-3H3,(H,12,13,14)/t7-/m0/s1
InChIKeyVRTUSMKPYYDARK-ZETCQYMHSA-N
MW271.34 g/mol
LogP1.17
Rot. Bonds6

About ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 59681435) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID59681435
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Nameethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NC[C@H](C)O
InChIInChI=1S/C11H17N3O3S/c1-4-17-10(16)8-6-13-11(18-3)14-9(8)12-5-7(2)15/h6-7,15H,4-5H2,1-3H3,(H,12,13,14)/t7-/m0/s1
InChIKeyVRTUSMKPYYDARK-ZETCQYMHSA-N
XLogP1.17
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 3833880
ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 54183376
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071
ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 139270537
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
CID 139315229
ethyl 2-methylsulfanyl-4-[2-(2-phenylacetyl)hydrazinyl]pyrimidine-5-carboxylate
CID 23016666
dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 9151261
ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 9151289
(2R)-1-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]propan-2-ol
CID 59681451
ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 20913925

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate (CID 59681435) is ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NC[C@H](C)O.
What is the InChIKey of ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is VRTUSMKPYYDARK-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-4-17-10(16)8-6-13-11(18-3)14-9(8)12-5-7(2)15/h6-7,15H,4-5H2,1-3H3,(H,12,13,14)/t7-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 271.34 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 59681435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).