methyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate

C7H7ClN2O2S — CID 89398355

IUPACmethyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Cl)nc1SC
InChIInChI=1S/C7H7ClN2O2S/c1-12-6(11)4-3-9-7(8)10-5(4)13-2/h3H,1-2H3
InChIKeyGJERBKNUGNGAJW-UHFFFAOYSA-N
MW218.66 g/mol
LogP1.64
Rot. Bonds2

About methyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate

methyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 89398355) has the molecular formula C7H7ClN2O2S and a molecular weight of 218.66 g/mol. Its IUPAC name is methyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate
PubChem CID89398355
Molecular FormulaC7H7ClN2O2S
Molecular Weight218.66 g/mol
Exact Mass217.99
IUPAC Namemethyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Cl)nc1SC
InChIInChI=1S/C7H7ClN2O2S/c1-12-6(11)4-3-9-7(8)10-5(4)13-2/h3H,1-2H3
InChIKeyGJERBKNUGNGAJW-UHFFFAOYSA-N
XLogP1.64
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2,4-bis(methylsulfanyl)pyrimidine-5-carboxylate
CID 130206256
methyl 2-chloro-4-methoxypyrimidine-5-carboxylate
CID 71741355
methyl 4-methylsulfanylpyrimidine-5-carboxylate
CID 130484620
methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate
CID 135200676
methyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 87230257
methyl 3,7-dichloroquinoline-6-carboxylate
CID 57210389
methyl 3-(4-methoxyphenyl)-2-methylsulfanylpyridine-4-carboxylate
CID 54413564
methyl 4-chloro-5,6-dimethylpyridine-3-carboxylate
CID 154578056
methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate
CID 178139043
methyl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 118607795
methyl 7-chloro-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 84690112
methyl 4,7,8-trichloroquinoline-3-carboxylate
CID 102614405

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of methyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate (CID 89398355) is methyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate is COC(=O)c1cnc(Cl)nc1SC.
What is the InChIKey of methyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is GJERBKNUGNGAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2S/c1-12-6(11)4-3-9-7(8)10-5(4)13-2/h3H,1-2H3.
What are the key properties of methyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate?
methyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 218.66 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 89398355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).