4-(Cyclohexylmethylamino)-2-(methylthio)pyrimidine-5-carboxylic acid
Basic information
- CAS
1065075-52-6- Standard SMILES
CSc1ncc(C(=O)O)c(NCC2CCCCC2)n1- InChIKey
BQFVQPWTFLTXKO-UHFFFAOYSA-N- Molecular formula
- C13H19N3O2S
- Average molar mass
- 281.38 g/mol
- Monoisotopic mass
- 281.11979803
Names & identifiers
- Preferred name
- 4-(Cyclohexylmethylamino)-2-(methylthio)pyrimidine-5-carboxylic acid
- IUPAC
- 4-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
- English name
- 2-(4-Bromopyridin-2-yl)propan-2-ol
- Molecular formula
- C13H19N3O2S
- Molecular weight
- 281.37
Names & synonyms
1065075-52-64-(CYCLOHEXYLMETHYLAMINO)-2-(METHYLTHIO)PYRIMIDINE-5-CARBOXYLIC ACID4-((Cyclohexylmethyl)amino)-2-(methylthio)pyrimidine-5-carboxylic acidMFCD111009154-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acidAR3293DTXSID90672851AKOS027253445SB58884AS-45573CS-0172675F306478
Show more names
5-Pyrimidinecarboxylic acid, 4-[(cyclohexylmethyl)amino]-2-(methylthio)-
4-((Cyclohexylmethyl)amino)-2-(methylthio)pyrimidine-5-carboxylicacid4-(cyclohexylmethylamino)-2-methylsulfanyl-pyrimidine-5-carboxylic acid4-[(Cyclohexylmethyl)amino]-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
Database identifiers
- CAS
1065075-52-6- PubChem CID
- 45926121
- DTXSID
DTXSID90672851
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 298
Physicochemical properties
- Boiling point
- 496.3 · 496.3±30.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 1.2 · 1.20±0.36(Predicted)
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Compound notes
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