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

C19H31N3O2 — CID 126942407

IUPAC3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(C3CCCCC3O)CC2)cn1
InChIInChI=1S/C19H31N3O2/c1-14(2)16-11-19(24)22(13-20-16)12-15-7-9-21(10-8-15)17-5-3-4-6-18(17)23/h11,13-15,17-18,23H,3-10,12H2,1-2H3
InChIKeyNTAZKELYLNBRDY-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.38
Rot. Bonds4

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

3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 126942407) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
PubChem CID126942407
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(C3CCCCC3O)CC2)cn1
InChIInChI=1S/C19H31N3O2/c1-14(2)16-11-19(24)22(13-20-16)12-15-7-9-21(10-8-15)17-5-3-4-6-18(17)23/h11,13-15,17-18,23H,3-10,12H2,1-2H3
InChIKeyNTAZKELYLNBRDY-UHFFFAOYSA-N
XLogP2.38
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.38
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]-6-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (CID 126942407) is 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is CC(C)c1cc(=O)n(CC2CCN(C3CCCCC3O)CC2)cn1.
What is the InChIKey of 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The InChIKey is NTAZKELYLNBRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-14(2)16-11-19(24)22(13-20-16)12-15-7-9-21(10-8-15)17-5-3-4-6-18(17)23/h11,13-15,17-18,23H,3-10,12H2,1-2H3.
What are the key properties of 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 333.48 g/mol, XLogP of 2.38, 4 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]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 126942407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).