2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid

C13H18N2O3S — CID 60886719

IUPAC2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(C2CC2)nc(SCC(C)(C)O)c1C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-7-9(12(16)17)11(19-6-13(2,3)18)15-10(14-7)8-4-5-8/h8,18H,4-6H2,1-3H3,(H,16,17)
InChIKeyRJWHXPBWGJLLGA-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.22
Rot. Bonds5

About 2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid

2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 60886719) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID60886719
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(C2CC2)nc(SCC(C)(C)O)c1C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-7-9(12(16)17)11(19-6-13(2,3)18)15-10(14-7)8-4-5-8/h8,18H,4-6H2,1-3H3,(H,16,17)
InChIKeyRJWHXPBWGJLLGA-UHFFFAOYSA-N
XLogP2.22
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
CID 43395879
4-[(E)-but-2-enyl]sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
CID 43514442
2-cyclopentyl-4-methyl-6-propylsulfanylpyrimidine-5-carboxylic acid
CID 16773485
2-cyclopropyl-4-hexylsulfanyl-6-methylpyrimidine-5-carboxylic acid
CID 43514427
4-but-3-ynylsulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
CID 43514446
2-cyclopropyl-4-methyl-6-(2-propan-2-yloxyethylsulfanyl)pyrimidine-5-carboxylic acid
CID 60728393
4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
CID 64667300
2-cyclopropyl-4-methyl-6-[2-oxo-2-(propylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid
CID 43395888
2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid
CID 64748455
4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
CID 43514416
4-(cyclopropylmethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43560056
4-amino-2-cyclobutyl-6-methylpyrimidine-5-carboxylic acid
CID 116647337

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid (CID 60886719) is 2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid is Cc1nc(C2CC2)nc(SCC(C)(C)O)c1C(=O)O.
What is the InChIKey of 2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is RJWHXPBWGJLLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-7-9(12(16)17)11(19-6-13(2,3)18)15-10(14-7)8-4-5-8/h8,18H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid?
2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(2-hydroxy-2-methylpropyl)sulfanyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 60886719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).