4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid

C12H16N2O4S — CID 102974092

IUPAC4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CS(=O)(=O)C1CCCCC1
InChIInChI=1S/C12H16N2O4S/c15-12(16)10-6-13-8-14-11(10)7-19(17,18)9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H,15,16)
InChIKeyQZNHXBARNMDJHO-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.42
Rot. Bonds4

About 4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid

4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 102974092) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid
PubChem CID102974092
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CS(=O)(=O)C1CCCCC1
InChIInChI=1S/C12H16N2O4S/c15-12(16)10-6-13-8-14-11(10)7-19(17,18)9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H,15,16)
InChIKeyQZNHXBARNMDJHO-UHFFFAOYSA-N
XLogP1.42
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974062
4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974083
4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974078
4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid
CID 102974070
4-(cyclopropylmethoxymethyl)pyrimidine-5-carboxylic acid
CID 102973559
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid
CID 102974192
4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid
CID 102974089
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103257952
4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974386
4-[cyclopentylmethyl(methyl)amino]pyrimidine-5-carboxylic acid
CID 115148973
5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid
CID 60872107

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid (CID 102974092) is 4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CS(=O)(=O)C1CCCCC1.
What is the InChIKey of 4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is QZNHXBARNMDJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c15-12(16)10-6-13-8-14-11(10)7-19(17,18)9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H,15,16).
What are the key properties of 4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid?
4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).