5-methyl-2-(thietan-3-yl)pyrimidine-4-carboxylic acid

C9H10N2O2S — CID 165448544

IUPAC5-methyl-2-(thietan-3-yl)pyrimidine-4-carboxylic acid
SMILESCc1cnc(C2CSC2)nc1C(=O)O
InChIInChI=1S/C9H10N2O2S/c1-5-2-10-8(6-3-14-4-6)11-7(5)9(12)13/h2,6H,3-4H2,1H3,(H,12,13)
InChIKeyGVDKXNORSLPXHA-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.31
Rot. Bonds2

About 5-methyl-2-(thietan-3-yl)pyrimidine-4-carboxylic acid

5-methyl-2-(thietan-3-yl)pyrimidine-4-carboxylic acid (PubChem CID 165448544) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 5-methyl-2-(thietan-3-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(thietan-3-yl)pyrimidine-4-carboxylic acid
PubChem CID165448544
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name5-methyl-2-(thietan-3-yl)pyrimidine-4-carboxylic acid
SMILESCc1cnc(C2CSC2)nc1C(=O)O
InChIInChI=1S/C9H10N2O2S/c1-5-2-10-8(6-3-14-4-6)11-7(5)9(12)13/h2,6H,3-4H2,1H3,(H,12,13)
InChIKeyGVDKXNORSLPXHA-UHFFFAOYSA-N
XLogP1.31
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-methylpyrimidine-4-carboxylic acid
CID 151168996
5-methyl-2-pyrimidin-2-ylpyrimidine-4-carboxylic acid
CID 139162305
ethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate
CID 114244948
5-chloro-2-cyclohexylpyrimidine-4-carboxylic acid
CID 82168565
5-methoxy-2-(oxan-4-yl)pyrimidine-4-carboxylic acid
CID 83824583
5-methyl-2-(oxolan-2-ylmethyl)pyrimidine-4-carboxylic acid
CID 165447270
5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid
CID 130494013
4,5-dimethylpyridine-2,3-dicarboxylic acid
CID 53487983
5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid
CID 82170447
ethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate
CID 114244925
3,6-dimethylpyridine-2-carboxylic acid
CID 13209567
5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid
CID 106512127

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(thietan-3-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-methyl-2-(thietan-3-yl)pyrimidine-4-carboxylic acid (CID 165448544) is 5-methyl-2-(thietan-3-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(thietan-3-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-(thietan-3-yl)pyrimidine-4-carboxylic acid is Cc1cnc(C2CSC2)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-(thietan-3-yl)pyrimidine-4-carboxylic acid?
The InChIKey is GVDKXNORSLPXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-5-2-10-8(6-3-14-4-6)11-7(5)9(12)13/h2,6H,3-4H2,1H3,(H,12,13).
What are the key properties of 5-methyl-2-(thietan-3-yl)pyrimidine-4-carboxylic acid?
5-methyl-2-(thietan-3-yl)pyrimidine-4-carboxylic acid has a molecular weight of 210.26 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(thietan-3-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 165448544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).