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

C18H28N4O2 — CID 126942333

IUPAC3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(C3CCCNC3=O)CC2)cn1
InChIInChI=1S/C18H28N4O2/c1-13(2)15-10-17(23)22(12-20-15)11-14-5-8-21(9-6-14)16-4-3-7-19-18(16)24/h10,12-14,16H,3-9,11H2,1-2H3,(H,19,24)
InChIKeyAVUVDBRZCCRPQQ-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.36
Rot. Bonds4

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

3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 126942333) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
PubChem CID126942333
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(C3CCCNC3=O)CC2)cn1
InChIInChI=1S/C18H28N4O2/c1-13(2)15-10-17(23)22(12-20-15)11-14-5-8-21(9-6-14)16-4-3-7-19-18(16)24/h10,12-14,16H,3-9,11H2,1-2H3,(H,19,24)
InChIKeyAVUVDBRZCCRPQQ-UHFFFAOYSA-N
XLogP1.36
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (CID 126942333) is 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is CC(C)c1cc(=O)n(CC2CCN(C3CCCNC3=O)CC2)cn1.
What is the InChIKey of 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The InChIKey is AVUVDBRZCCRPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13(2)15-10-17(23)22(12-20-15)11-14-5-8-21(9-6-14)16-4-3-7-19-18(16)24/h10,12-14,16H,3-9,11H2,1-2H3,(H,19,24).
What are the key properties of 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 332.45 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 126942333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).