(6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone

C13H18N2O4S — CID 102950080

IUPAC(6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone
SMILESCOc1cc(C(=O)C2CCCC(S(C)(=O)=O)C2)ncn1
InChIInChI=1S/C13H18N2O4S/c1-19-12-7-11(14-8-15-12)13(16)9-4-3-5-10(6-9)20(2,17)18/h7-10H,3-6H2,1-2H3
InChIKeyNOGHUIIGHYIQEG-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.27
Rot. Bonds4

About (6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone

(6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone (PubChem CID 102950080) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone.

Molecular Properties

Compound Name(6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone
PubChem CID102950080
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone
SMILESCOc1cc(C(=O)C2CCCC(S(C)(=O)=O)C2)ncn1
InChIInChI=1S/C13H18N2O4S/c1-19-12-7-11(14-8-15-12)13(16)9-4-3-5-10(6-9)20(2,17)18/h7-10H,3-6H2,1-2H3
InChIKeyNOGHUIIGHYIQEG-UHFFFAOYSA-N
XLogP1.27
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanamine
CID 102950649
[(6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methyl]hydrazine
CID 102953369
(3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone
CID 102923191
(3-methylsulfonylcyclohexyl)-(thiadiazol-4-yl)methanone
CID 105117717
(2-fluoro-5-methylphenyl)-(3-methylsulfonylcyclohexyl)methanone
CID 115786050
2-cyclopentyl-1-(6-methoxypyrimidin-4-yl)ethanone
CID 102950129
(4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone
CID 115785925
6-methoxypyrimidine-4-carboxylic acid
CID 3300297
2-amino-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116551695
(3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone
CID 104799669
(6-methoxypyrimidin-4-yl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 102950203
1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone
CID 115786097

Frequently Asked Questions

What is the IUPAC name of (6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone?
The IUPAC name of (6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone (CID 102950080) is (6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone.
What is the SMILES notation for (6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone?
The canonical SMILES for (6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone is COc1cc(C(=O)C2CCCC(S(C)(=O)=O)C2)ncn1.
What is the InChIKey of (6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone?
The InChIKey is NOGHUIIGHYIQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-12-7-11(14-8-15-12)13(16)9-4-3-5-10(6-9)20(2,17)18/h7-10H,3-6H2,1-2H3.
What are the key properties of (6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone?
(6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone has a molecular weight of 298.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone is sourced from PubChem (CID 102950080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).