4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one

C16H25N3O3 — CID 139599068

IUPAC4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C2CCN(CCC3COCCO3)CC2)cc(=O)[nH]1
InChIInChI=1S/C16H25N3O3/c1-12-17-15(10-16(20)18-12)13-2-5-19(6-3-13)7-4-14-11-21-8-9-22-14/h10,13-14H,2-9,11H2,1H3,(H,17,18,20)
InChIKeyWJHBUMKBWLYRLY-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.06
Rot. Bonds4

About 4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one

4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 139599068) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID139599068
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C2CCN(CCC3COCCO3)CC2)cc(=O)[nH]1
InChIInChI=1S/C16H25N3O3/c1-12-17-15(10-16(20)18-12)13-2-5-19(6-3-13)7-4-14-11-21-8-9-22-14/h10,13-14H,2-9,11H2,1H3,(H,17,18,20)
InChIKeyWJHBUMKBWLYRLY-UHFFFAOYSA-N
XLogP1.06
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 139599068) is 4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(C2CCN(CCC3COCCO3)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is WJHBUMKBWLYRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-12-17-15(10-16(20)18-12)13-2-5-19(6-3-13)7-4-14-11-21-8-9-22-14/h10,13-14H,2-9,11H2,1H3,(H,17,18,20).
What are the key properties of 4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 307.39 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139599068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).