4-[1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidin-4-yl]-2-methyl-1H-pyrimidin-6-one

C17H27N3O3 — CID 137166510

IUPAC4-[1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C2(C)CCN(CC3(O)CCOCC3)CC2)cc(=O)[nH]1
InChIInChI=1S/C17H27N3O3/c1-13-18-14(11-15(21)19-13)16(2)3-7-20(8-4-16)12-17(22)5-9-23-10-6-17/h11,22H,3-10,12H2,1-2H3,(H,18,19,21)
InChIKeyJRGITIDXUQHXCE-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.97
Rot. Bonds3

About 4-[1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidin-4-yl]-2-methyl-1H-pyrimidin-6-one

4-[1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidin-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137166510) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidin-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137166510
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name4-[1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C2(C)CCN(CC3(O)CCOCC3)CC2)cc(=O)[nH]1
InChIInChI=1S/C17H27N3O3/c1-13-18-14(11-15(21)19-13)16(2)3-7-20(8-4-16)12-17(22)5-9-23-10-6-17/h11,22H,3-10,12H2,1-2H3,(H,18,19,21)
InChIKeyJRGITIDXUQHXCE-UHFFFAOYSA-N
XLogP0.97
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidin-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 137166510) is 4-[1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidin-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidin-4-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(C2(C)CCN(CC3(O)CCOCC3)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is JRGITIDXUQHXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-13-18-14(11-15(21)19-13)16(2)3-7-20(8-4-16)12-17(22)5-9-23-10-6-17/h11,22H,3-10,12H2,1-2H3,(H,18,19,21).
What are the key properties of 4-[1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidin-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 321.42 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidin-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137166510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).