5-chloro-2-(2-methylsulfanylpropan-2-yl)pyrimidine-4-carboxylic acid

C9H11ClN2O2S — CID 130985028

IUPAC5-chloro-2-(2-methylsulfanylpropan-2-yl)pyrimidine-4-carboxylic acid
SMILESCSC(C)(C)c1ncc(Cl)c(C(=O)O)n1
InChIInChI=1S/C9H11ClN2O2S/c1-9(2,15-3)8-11-4-5(10)6(12-8)7(13)14/h4H,1-3H3,(H,13,14)
InChIKeyRQMSRWCANKEVFB-UHFFFAOYSA-N
MW246.72 g/mol
LogP2.43
Rot. Bonds3

About 5-chloro-2-(2-methylsulfanylpropan-2-yl)pyrimidine-4-carboxylic acid

5-chloro-2-(2-methylsulfanylpropan-2-yl)pyrimidine-4-carboxylic acid (PubChem CID 130985028) has the molecular formula C9H11ClN2O2S and a molecular weight of 246.72 g/mol. Its IUPAC name is 5-chloro-2-(2-methylsulfanylpropan-2-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(2-methylsulfanylpropan-2-yl)pyrimidine-4-carboxylic acid
PubChem CID130985028
Molecular FormulaC9H11ClN2O2S
Molecular Weight246.72 g/mol
Exact Mass246.02
IUPAC Name5-chloro-2-(2-methylsulfanylpropan-2-yl)pyrimidine-4-carboxylic acid
SMILESCSC(C)(C)c1ncc(Cl)c(C(=O)O)n1
InChIInChI=1S/C9H11ClN2O2S/c1-9(2,15-3)8-11-4-5(10)6(12-8)7(13)14/h4H,1-3H3,(H,13,14)
InChIKeyRQMSRWCANKEVFB-UHFFFAOYSA-N
XLogP2.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid
CID 84679906
5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid
CID 106511897
5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid
CID 83777150
5-chloro-2-(3,4-dichlorophenyl)pyrimidine-4-carboxylic acid
CID 82168579
5-chloro-2-cyclohexylpyrimidine-4-carboxylic acid
CID 82168565
5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
CID 16772454
5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid
CID 16772623
5-chloro-2-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168616
5-chloro-2-(3-ethyl-4-pyridinyl)pyrimidine-4-carboxylic acid
CID 106511963
5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 106511978
6-chloro-3-(dimethylamino)pyrazine-2-carboxylic acid
CID 86037536
2-(5-bromofuran-2-yl)-5-chloropyrimidine-4-carboxylic acid
CID 82168601

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylsulfanylpropan-2-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-(2-methylsulfanylpropan-2-yl)pyrimidine-4-carboxylic acid (CID 130985028) is 5-chloro-2-(2-methylsulfanylpropan-2-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(2-methylsulfanylpropan-2-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-(2-methylsulfanylpropan-2-yl)pyrimidine-4-carboxylic acid is CSC(C)(C)c1ncc(Cl)c(C(=O)O)n1.
What is the InChIKey of 5-chloro-2-(2-methylsulfanylpropan-2-yl)pyrimidine-4-carboxylic acid?
The InChIKey is RQMSRWCANKEVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S/c1-9(2,15-3)8-11-4-5(10)6(12-8)7(13)14/h4H,1-3H3,(H,13,14).
What are the key properties of 5-chloro-2-(2-methylsulfanylpropan-2-yl)pyrimidine-4-carboxylic acid?
5-chloro-2-(2-methylsulfanylpropan-2-yl)pyrimidine-4-carboxylic acid has a molecular weight of 246.72 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylsulfanylpropan-2-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 130985028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).