3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

C18H29N3O2 — CID 126941460

IUPAC3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC2CCN(C3CCCCC3O)CC2)c(=O)c1C
InChIInChI=1S/C18H29N3O2/c1-13-14(2)19-12-21(18(13)23)11-15-7-9-20(10-8-15)16-5-3-4-6-17(16)22/h12,15-17,22H,3-11H2,1-2H3
InChIKeyYXGUBTOSKROHPX-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.88
Rot. Bonds3

About 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 126941460) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
PubChem CID126941460
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC2CCN(C3CCCCC3O)CC2)c(=O)c1C
InChIInChI=1S/C18H29N3O2/c1-13-14(2)19-12-21(18(13)23)11-15-7-9-20(10-8-15)16-5-3-4-6-17(16)22/h12,15-17,22H,3-11H2,1-2H3
InChIKeyYXGUBTOSKROHPX-UHFFFAOYSA-N
XLogP1.88
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (CID 126941460) is 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is Cc1ncn(CC2CCN(C3CCCCC3O)CC2)c(=O)c1C.
What is the InChIKey of 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is YXGUBTOSKROHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-13-14(2)19-12-21(18(13)23)11-15-7-9-20(10-8-15)16-5-3-4-6-17(16)22/h12,15-17,22H,3-11H2,1-2H3.
What are the key properties of 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 319.45 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 126941460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).