3-[(1-hydroxycyclohexyl)methyl]-5,6-dimethylpyrimidin-4-one

C13H20N2O2 — CID 75501759

IUPAC3-[(1-hydroxycyclohexyl)methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC2(O)CCCCC2)c(=O)c1C
InChIInChI=1S/C13H20N2O2/c1-10-11(2)14-9-15(12(10)16)8-13(17)6-4-3-5-7-13/h9,17H,3-8H2,1-2H3
InChIKeyXODJAAJPSVIVGY-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.56
Rot. Bonds2

About 3-[(1-hydroxycyclohexyl)methyl]-5,6-dimethylpyrimidin-4-one

3-[(1-hydroxycyclohexyl)methyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 75501759) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[(1-hydroxycyclohexyl)methyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-hydroxycyclohexyl)methyl]-5,6-dimethylpyrimidin-4-one
PubChem CID75501759
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-[(1-hydroxycyclohexyl)methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC2(O)CCCCC2)c(=O)c1C
InChIInChI=1S/C13H20N2O2/c1-10-11(2)14-9-15(12(10)16)8-13(17)6-4-3-5-7-13/h9,17H,3-8H2,1-2H3
InChIKeyXODJAAJPSVIVGY-UHFFFAOYSA-N
XLogP1.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxycyclohexyl)methyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[(1-hydroxycyclohexyl)methyl]-5,6-dimethylpyrimidin-4-one (CID 75501759) is 3-[(1-hydroxycyclohexyl)methyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[(1-hydroxycyclohexyl)methyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[(1-hydroxycyclohexyl)methyl]-5,6-dimethylpyrimidin-4-one is Cc1ncn(CC2(O)CCCCC2)c(=O)c1C.
What is the InChIKey of 3-[(1-hydroxycyclohexyl)methyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is XODJAAJPSVIVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10-11(2)14-9-15(12(10)16)8-13(17)6-4-3-5-7-13/h9,17H,3-8H2,1-2H3.
What are the key properties of 3-[(1-hydroxycyclohexyl)methyl]-5,6-dimethylpyrimidin-4-one?
3-[(1-hydroxycyclohexyl)methyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 236.31 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxycyclohexyl)methyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 75501759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).