4-[3-(hydroxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one

C13H21N3O2 — CID 136979549

IUPAC4-[3-(hydroxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N2CCCC(CO)C2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O2/c1-9(2)13-14-11(6-12(18)15-13)16-5-3-4-10(7-16)8-17/h6,9-10,17H,3-5,7-8H2,1-2H3,(H,14,15,18)
InChIKeyHDTPVLOAFIAVQA-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.10
Rot. Bonds3

About 4-[3-(hydroxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one

4-[3-(hydroxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136979549) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136979549
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-[3-(hydroxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N2CCCC(CO)C2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O2/c1-9(2)13-14-11(6-12(18)15-13)16-5-3-4-10(7-16)8-17/h6,9-10,17H,3-5,7-8H2,1-2H3,(H,14,15,18)
InChIKeyHDTPVLOAFIAVQA-UHFFFAOYSA-N
XLogP1.10
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(piperidin-3-ylmethoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 113604871
2-ethyl-4-(piperidin-3-ylmethoxy)-1H-pyrimidin-6-one
CID 114586409
2-Amino-6-[3-(hydroxymethyl)piperidin-1-YL]pyrimidin-4(3H)-one
CID 136121124
4-[2-(2-hydroxyethyl)pentylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136704097
2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704104
2-amino-4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136733832
2-amino-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136733833
4-(3-hydroxy-4-methylpiperidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136749163
2-ethyl-4-(3-hydroxy-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749164
4-(3-hydroxy-4-methylpiperidin-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 136749165
4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136758191
2-ethyl-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136758192

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(hydroxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136979549) is 4-[3-(hydroxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(hydroxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(hydroxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(N2CCCC(CO)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[3-(hydroxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is HDTPVLOAFIAVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)13-14-11(6-12(18)15-13)16-5-3-4-10(7-16)8-17/h6,9-10,17H,3-5,7-8H2,1-2H3,(H,14,15,18).
What are the key properties of 4-[3-(hydroxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[3-(hydroxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 251.33 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136979549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).