3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

C16H24N4O2 — CID 126944980

IUPAC3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCN1C(=O)CCC1CN1CCC(Cn2cnccc2=O)CC1
InChIInChI=1S/C16H24N4O2/c1-18-14(2-3-15(18)21)11-19-8-5-13(6-9-19)10-20-12-17-7-4-16(20)22/h4,7,12-14H,2-3,5-6,8-11H2,1H3
InChIKeyNKHJBHFPEWFKIJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.58
Rot. Bonds4

About 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944980) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944980
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCN1C(=O)CCC1CN1CCC(Cn2cnccc2=O)CC1
InChIInChI=1S/C16H24N4O2/c1-18-14(2-3-15(18)21)11-19-8-5-13(6-9-19)10-20-12-17-7-4-16(20)22/h4,7,12-14H,2-3,5-6,8-11H2,1H3
InChIKeyNKHJBHFPEWFKIJ-UHFFFAOYSA-N
XLogP0.58
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944980) is 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is CN1C(=O)CCC1CN1CCC(Cn2cnccc2=O)CC1.
What is the InChIKey of 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is NKHJBHFPEWFKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-18-14(2-3-15(18)21)11-19-8-5-13(6-9-19)10-20-12-17-7-4-16(20)22/h4,7,12-14H,2-3,5-6,8-11H2,1H3.
What are the key properties of 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 304.39 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).