4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid

C7H8N2O3S — CID 12829003

IUPAC4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCOc1nc(SC)ncc1C(=O)O
InChIInChI=1S/C7H8N2O3S/c1-12-5-4(6(10)11)3-8-7(9-5)13-2/h3H,1-2H3,(H,10,11)
InChIKeySXNHLOFNZOTILK-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.91
Rot. Bonds3

About 4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid

4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 12829003) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is 4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID12829003
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCOc1nc(SC)ncc1C(=O)O
InChIInChI=1S/C7H8N2O3S/c1-12-5-4(6(10)11)3-8-7(9-5)13-2/h3H,1-2H3,(H,10,11)
InChIKeySXNHLOFNZOTILK-UHFFFAOYSA-N
XLogP0.91
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 28906448
4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;N-methoxymethanamine
CID 172808365
methyl 2,4-bis(methylsulfanyl)pyrimidine-5-carboxylate
CID 130206256
2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 12784085
2-methylsulfanyl-4-phenylsulfanylpyrimidine-5-carboxylic acid
CID 100594215
(5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate
CID 57286020
CID 89033007
CID 89033007
2-methoxy-6-methylpyridine-3-carboxylic acid
CID 22494228
(4-methoxy-2-methylsulfanylpyrimidin-5-yl)methanamine
CID 83851940
4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride
CID 70926607
4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 71237155
ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate
CID 22125138

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 12829003) is 4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid is COc1nc(SC)ncc1C(=O)O.
What is the InChIKey of 4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is SXNHLOFNZOTILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-12-5-4(6(10)11)3-8-7(9-5)13-2/h3H,1-2H3,(H,10,11).
What are the key properties of 4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid?
4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 200.22 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 12829003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).