6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid

C13H13N3O2S — CID 61326953

IUPAC6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid
SMILESCCCc1cc(Sc2ccc(C(=O)O)cn2)ncn1
InChIInChI=1S/C13H13N3O2S/c1-2-3-10-6-12(16-8-15-10)19-11-5-4-9(7-14-11)13(17)18/h4-8H,2-3H2,1H3,(H,17,18)
InChIKeyXRKMTIDNQMXURN-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.67
Rot. Bonds5

About 6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid

6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid (PubChem CID 61326953) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid
PubChem CID61326953
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid
SMILESCCCc1cc(Sc2ccc(C(=O)O)cn2)ncn1
InChIInChI=1S/C13H13N3O2S/c1-2-3-10-6-12(16-8-15-10)19-11-5-4-9(7-14-11)13(17)18/h4-8H,2-3H2,1H3,(H,17,18)
InChIKeyXRKMTIDNQMXURN-UHFFFAOYSA-N
XLogP2.67
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid
CID 61239753
6-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304755
6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid
CID 61329285
6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 55251280
6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid
CID 61304813
6-but-2-enylsulfanylpyridine-3-carboxylic acid
CID 61305104
6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 115938818
6-propylpyridine-3,4-dicarboxylic acid
CID 115026250
6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid
CID 1486219
6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61299342
6-(4-fluoro-2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 117032188
6-[(1-methylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 82865808

Frequently Asked Questions

What is the IUPAC name of 6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid (CID 61326953) is 6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid is CCCc1cc(Sc2ccc(C(=O)O)cn2)ncn1.
What is the InChIKey of 6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is XRKMTIDNQMXURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-3-10-6-12(16-8-15-10)19-11-5-4-9(7-14-11)13(17)18/h4-8H,2-3H2,1H3,(H,17,18).
What are the key properties of 6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid?
6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 61326953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).