4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid

C11H14N2O2S — CID 43560056

IUPAC4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCC2CC2)n1
InChIInChI=1S/C11H14N2O2S/c1-6-9(11(14)15)10(13-7(2)12-6)16-5-8-3-4-8/h8H,3-5H2,1-2H3,(H,14,15)
InChIKeyYUEAGOKDBFDTJL-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.29
Rot. Bonds4

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

4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 43560056) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID43560056
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCC2CC2)n1
InChIInChI=1S/C11H14N2O2S/c1-6-9(11(14)15)10(13-7(2)12-6)16-5-8-3-4-8/h8H,3-5H2,1-2H3,(H,14,15)
InChIKeyYUEAGOKDBFDTJL-UHFFFAOYSA-N
XLogP2.29
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
CID 79554282
2,4-dimethyl-6-(2-methylpropylsulfanyl)pyrimidine-5-carboxylic acid
CID 16770418
4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514150
4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid
CID 81053172
2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 43514220
2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid
CID 63190869
2-cyclopentyl-4-methyl-6-propylsulfanylpyrimidine-5-carboxylic acid
CID 16773485
4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
CID 43395879
2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid
CID 60886719
2,4-dimethyl-6-(1,2-oxazol-4-ylmethylsulfanyl)pyrimidine-5-carboxylic acid
CID 60870178
4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
CID 43514442
2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid
CID 61484055

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid (CID 43560056) is 4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCC2CC2)n1.
What is the InChIKey of 4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is YUEAGOKDBFDTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-6-9(11(14)15)10(13-7(2)12-6)16-5-8-3-4-8/h8H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 238.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43560056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).