4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid

C15H20N2O2S — CID 79554282

IUPAC4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCC2CC3CCC2C3)n1
InChIInChI=1S/C15H20N2O2S/c1-8-13(15(18)19)14(17-9(2)16-8)20-7-12-6-10-3-4-11(12)5-10/h10-12H,3-7H2,1-2H3,(H,18,19)
InChIKeyHPVGXBXSJDOVBL-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.32
Rot. Bonds4

About 4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid

4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 79554282) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID79554282
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCC2CC3CCC2C3)n1
InChIInChI=1S/C15H20N2O2S/c1-8-13(15(18)19)14(17-9(2)16-8)20-7-12-6-10-3-4-11(12)5-10/h10-12H,3-7H2,1-2H3,(H,18,19)
InChIKeyHPVGXBXSJDOVBL-UHFFFAOYSA-N
XLogP3.32
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid with MolForge

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Related Compounds

2-Tert-butyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
CID 17492645
4-(2-Fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 80698593
4-(2-Fluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
CID 80698594
2-Ethyl-4-(2-fluoroethylsulfanyl)-6-methylpyrimidine-5-carboxylic acid
CID 80698708
4-(3-Fluoropropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
CID 81105343
2-Ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid
CID 81105344
4-(3-Fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 81107373
4-Methyl-2-propan-2-yl-6-(4,4,4-trifluorobutylsulfanyl)pyrimidine-5-carboxylic acid
CID 115513042
2,4-Dimethyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
CID 16227726
2,4-Dimethyl-6-(2-methylpropylsulfanyl)pyrimidine-5-carboxylic acid
CID 16770418
4-Methyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 16770456
2-Ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid
CID 16770588

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid (CID 79554282) is 4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCC2CC3CCC2C3)n1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is HPVGXBXSJDOVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-8-13(15(18)19)14(17-9(2)16-8)20-7-12-6-10-3-4-11(12)5-10/h10-12H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 292.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 79554282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).