3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one

C18H28N4O2 — CID 134451471

IUPAC3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one
SMILESCN1CCC(O)(Cn2cnc(/C=C/CN3CCCC3)cc2=O)CC1
InChIInChI=1S/C18H28N4O2/c1-20-11-6-18(24,7-12-20)14-22-15-19-16(13-17(22)23)5-4-10-21-8-2-3-9-21/h4-5,13,15,24H,2-3,6-12,14H2,1H3/b5-4+
InChIKeyZPKHCKBZYQSOGW-SNAWJCMRSA-N
MW332.45 g/mol
LogP0.81
Rot. Bonds5

About 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one

3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one (PubChem CID 134451471) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one
PubChem CID134451471
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one
SMILESCN1CCC(O)(Cn2cnc(/C=C/CN3CCCC3)cc2=O)CC1
InChIInChI=1S/C18H28N4O2/c1-20-11-6-18(24,7-12-20)14-22-15-19-16(13-17(22)23)5-4-10-21-8-2-3-9-21/h4-5,13,15,24H,2-3,6-12,14H2,1H3/b5-4+
InChIKeyZPKHCKBZYQSOGW-SNAWJCMRSA-N
XLogP0.81
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one?
The IUPAC name of 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one (CID 134451471) is 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one?
The canonical SMILES for 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one is CN1CCC(O)(Cn2cnc(/C=C/CN3CCCC3)cc2=O)CC1.
What is the InChIKey of 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one?
The InChIKey is ZPKHCKBZYQSOGW-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-20-11-6-18(24,7-12-20)14-22-15-19-16(13-17(22)23)5-4-10-21-8-2-3-9-21/h4-5,13,15,24H,2-3,6-12,14H2,1H3/b5-4+.
What are the key properties of 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one?
3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one has a molecular weight of 332.45 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one is sourced from PubChem (CID 134451471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).