ethyl 4-amino-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate

C8H10ClN3O2S — CID 155225471

IUPACethyl 4-amino-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(N)nc(SC)nc1Cl
InChIInChI=1S/C8H10ClN3O2S/c1-3-14-7(13)4-5(9)11-8(15-2)12-6(4)10/h3H2,1-2H3,(H2,10,11,12)
InChIKeyUCCAUFBWHVHSFH-UHFFFAOYSA-N
MW247.71 g/mol
LogP1.61
Rot. Bonds3

About ethyl 4-amino-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-amino-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 155225471) has the molecular formula C8H10ClN3O2S and a molecular weight of 247.71 g/mol. Its IUPAC name is ethyl 4-amino-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID155225471
Molecular FormulaC8H10ClN3O2S
Molecular Weight247.71 g/mol
Exact Mass247.02
IUPAC Nameethyl 4-amino-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(N)nc(SC)nc1Cl
InChIInChI=1S/C8H10ClN3O2S/c1-3-14-7(13)4-5(9)11-8(15-2)12-6(4)10/h3H2,1-2H3,(H2,10,11,12)
InChIKeyUCCAUFBWHVHSFH-UHFFFAOYSA-N
XLogP1.61
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester
CID 80008
Ethyl 4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carboxylate
CID 533817
Methyl 4,6-dichloro-2-(methylthio)pyrimidine-5-carboxylate
CID 71304416
Ethyl [(4,6-dichloro-5-formylpyrimidin-2-yl)-sulfanyl]acetate
CID 129757485
[4,6-Dichloro-2-(methylsulfanyl)pyrimidin-5-YL]methyl 2,2-dimethylpropanoate
CID 121005848
4-Amino-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 9855786
Ethyl 2-amino-4,6-dichloropyrimidine-5-carboxylate
CID 18926906
Butyl 2-amino-4,6-dichloropyrimidine-5-carboxylate
CID 19094597
Methyl 2-amino-4,6-dichloropyrimidine-5-carboxylate
CID 19094601
Ethyl 2,4,6-trichloropyrimidine-5-carboxylate
CID 21559811
Ethyl 4,6-dichloro-2-methylpyrimidine-5-carboxylate
CID 23559551
Methyl 2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylate
CID 46854259

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate (CID 155225471) is ethyl 4-amino-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1c(N)nc(SC)nc1Cl.
What is the InChIKey of ethyl 4-amino-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is UCCAUFBWHVHSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O2S/c1-3-14-7(13)4-5(9)11-8(15-2)12-6(4)10/h3H2,1-2H3,(H2,10,11,12).
What are the key properties of ethyl 4-amino-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 247.71 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 155225471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).