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

C17H26N4O2 — CID 126942334

IUPAC3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(C3CCNC3=O)CC2)cn1
InChIInChI=1S/C17H26N4O2/c1-12(2)14-9-16(22)21(11-19-14)10-13-4-7-20(8-5-13)15-3-6-18-17(15)23/h9,11-13,15H,3-8,10H2,1-2H3,(H,18,23)
InChIKeyXDADWRMZIXHCTL-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.97
Rot. Bonds4

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

3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 126942334) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
PubChem CID126942334
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(C3CCNC3=O)CC2)cn1
InChIInChI=1S/C17H26N4O2/c1-12(2)14-9-16(22)21(11-19-14)10-13-4-7-20(8-5-13)15-3-6-18-17(15)23/h9,11-13,15H,3-8,10H2,1-2H3,(H,18,23)
InChIKeyXDADWRMZIXHCTL-UHFFFAOYSA-N
XLogP0.97
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (CID 126942334) is 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is CC(C)c1cc(=O)n(CC2CCN(C3CCNC3=O)CC2)cn1.
What is the InChIKey of 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The InChIKey is XDADWRMZIXHCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-12(2)14-9-16(22)21(11-19-14)10-13-4-7-20(8-5-13)15-3-6-18-17(15)23/h9,11-13,15H,3-8,10H2,1-2H3,(H,18,23).
What are the key properties of 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 318.42 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 126942334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).