3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

C20H33N3O2 — CID 126942452

IUPAC3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(CC3(O)CCCCC3)CC2)cn1
InChIInChI=1S/C20H33N3O2/c1-16(2)18-12-19(24)23(15-21-18)13-17-6-10-22(11-7-17)14-20(25)8-4-3-5-9-20/h12,15-17,25H,3-11,13-14H2,1-2H3
InChIKeyYRQPAYFAXKGACR-UHFFFAOYSA-N
MW347.50 g/mol
LogP2.77
Rot. Bonds5

About 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 126942452) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
PubChem CID126942452
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(CC3(O)CCCCC3)CC2)cn1
InChIInChI=1S/C20H33N3O2/c1-16(2)18-12-19(24)23(15-21-18)13-17-6-10-22(11-7-17)14-20(25)8-4-3-5-9-20/h12,15-17,25H,3-11,13-14H2,1-2H3
InChIKeyYRQPAYFAXKGACR-UHFFFAOYSA-N
XLogP2.77
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (CID 126942452) is 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is CC(C)c1cc(=O)n(CC2CCN(CC3(O)CCCCC3)CC2)cn1.
What is the InChIKey of 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The InChIKey is YRQPAYFAXKGACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-16(2)18-12-19(24)23(15-21-18)13-17-6-10-22(11-7-17)14-20(25)8-4-3-5-9-20/h12,15-17,25H,3-11,13-14H2,1-2H3.
What are the key properties of 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 347.50 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 126942452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).