1-[4-[(6-methylpyrimidin-4-yl)amino]cyclohexyl]ethanone

C13H19N3O — CID 118549418

IUPAC1-[4-[(6-methylpyrimidin-4-yl)amino]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(Nc2cc(C)ncn2)CC1
InChIInChI=1S/C13H19N3O/c1-9-7-13(15-8-14-9)16-12-5-3-11(4-6-12)10(2)17/h7-8,11-12H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyZHAQVGYHGGFJJW-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.34
Rot. Bonds3

About 1-[4-[(6-methylpyrimidin-4-yl)amino]cyclohexyl]ethanone

1-[4-[(6-methylpyrimidin-4-yl)amino]cyclohexyl]ethanone (PubChem CID 118549418) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[4-[(6-methylpyrimidin-4-yl)amino]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[(6-methylpyrimidin-4-yl)amino]cyclohexyl]ethanone
PubChem CID118549418
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-[4-[(6-methylpyrimidin-4-yl)amino]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(Nc2cc(C)ncn2)CC1
InChIInChI=1S/C13H19N3O/c1-9-7-13(15-8-14-9)16-12-5-3-11(4-6-12)10(2)17/h7-8,11-12H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyZHAQVGYHGGFJJW-UHFFFAOYSA-N
XLogP2.34
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-methylpyrimidin-4-yl)amino]cyclohexyl]ethanone?
The IUPAC name of 1-[4-[(6-methylpyrimidin-4-yl)amino]cyclohexyl]ethanone (CID 118549418) is 1-[4-[(6-methylpyrimidin-4-yl)amino]cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-[(6-methylpyrimidin-4-yl)amino]cyclohexyl]ethanone?
The canonical SMILES for 1-[4-[(6-methylpyrimidin-4-yl)amino]cyclohexyl]ethanone is CC(=O)C1CCC(Nc2cc(C)ncn2)CC1.
What is the InChIKey of 1-[4-[(6-methylpyrimidin-4-yl)amino]cyclohexyl]ethanone?
The InChIKey is ZHAQVGYHGGFJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9-7-13(15-8-14-9)16-12-5-3-11(4-6-12)10(2)17/h7-8,11-12H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of 1-[4-[(6-methylpyrimidin-4-yl)amino]cyclohexyl]ethanone?
1-[4-[(6-methylpyrimidin-4-yl)amino]cyclohexyl]ethanone has a molecular weight of 233.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-methylpyrimidin-4-yl)amino]cyclohexyl]ethanone is sourced from PubChem (CID 118549418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).