4-(2-hydroxycyclohexyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C12H16N2O4S — CID 60885666

IUPAC4-(2-hydroxycyclohexyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SC2CCCCC2O)c1C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-6-9(11(16)17)10(14-12(18)13-6)19-8-5-3-2-4-7(8)15/h7-8,15H,2-5H2,1H3,(H,16,17)(H,13,14,18)
InChIKeyMEYAUCVFKYNXKK-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.17
Rot. Bonds3

About 4-(2-hydroxycyclohexyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-(2-hydroxycyclohexyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 60885666) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-(2-hydroxycyclohexyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxycyclohexyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID60885666
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-(2-hydroxycyclohexyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SC2CCCCC2O)c1C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-6-9(11(16)17)10(14-12(18)13-6)19-8-5-3-2-4-7(8)15/h7-8,15H,2-5H2,1H3,(H,16,17)(H,13,14,18)
InChIKeyMEYAUCVFKYNXKK-UHFFFAOYSA-N
XLogP1.17
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxycyclohexyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-hydroxycyclohexyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 60885666) is 4-(2-hydroxycyclohexyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxycyclohexyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-hydroxycyclohexyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SC2CCCCC2O)c1C(=O)O.
What is the InChIKey of 4-(2-hydroxycyclohexyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is MEYAUCVFKYNXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-6-9(11(16)17)10(14-12(18)13-6)19-8-5-3-2-4-7(8)15/h7-8,15H,2-5H2,1H3,(H,16,17)(H,13,14,18).
What are the key properties of 4-(2-hydroxycyclohexyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-(2-hydroxycyclohexyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxycyclohexyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 60885666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).