4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid

C10H14N2O3S — CID 43514150

IUPAC4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCCCO)n1
InChIInChI=1S/C10H14N2O3S/c1-6-8(10(14)15)9(12-7(2)11-6)16-5-3-4-13/h13H,3-5H2,1-2H3,(H,14,15)
InChIKeyQMAKSJQPTSHGGF-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.27
Rot. Bonds5

About 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid

4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 43514150) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID43514150
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCCCO)n1
InChIInChI=1S/C10H14N2O3S/c1-6-8(10(14)15)9(12-7(2)11-6)16-5-3-4-13/h13H,3-5H2,1-2H3,(H,14,15)
InChIKeyQMAKSJQPTSHGGF-UHFFFAOYSA-N
XLogP1.27
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone
CID 111469971
2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid
CID 63190869
2,4-dimethyl-6-(2-methylpropylsulfanyl)pyrimidine-5-carboxylic acid
CID 16770418
4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43560056
2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid
CID 61484055
2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid
CID 43514325
4-[(5-bromothiophen-3-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514125
2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 107041016
2,4-dimethyl-6-(1,2-oxazol-4-ylmethylsulfanyl)pyrimidine-5-carboxylic acid
CID 60870178
2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 43514220
2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 63653201
4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 63190868

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid (CID 43514150) is 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCCCO)n1.
What is the InChIKey of 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is QMAKSJQPTSHGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-6-8(10(14)15)9(12-7(2)11-6)16-5-3-4-13/h13H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).