3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one

C17H29N5O2 — CID 134451267

IUPAC3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
SMILESCN1CCC(O)(Cn2cnc(NCCN3CCCC3)cc2=O)CC1
InChIInChI=1S/C17H29N5O2/c1-20-9-4-17(24,5-10-20)13-22-14-19-15(12-16(22)23)18-6-11-21-7-2-3-8-21/h12,14,18,24H,2-11,13H2,1H3
InChIKeySHYNYANLIKQIQU-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.21
Rot. Bonds6

About 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one

3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one (PubChem CID 134451267) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
PubChem CID134451267
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
SMILESCN1CCC(O)(Cn2cnc(NCCN3CCCC3)cc2=O)CC1
InChIInChI=1S/C17H29N5O2/c1-20-9-4-17(24,5-10-20)13-22-14-19-15(12-16(22)23)18-6-11-21-7-2-3-8-21/h12,14,18,24H,2-11,13H2,1H3
InChIKeySHYNYANLIKQIQU-UHFFFAOYSA-N
XLogP0.21
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one?
The IUPAC name of 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one (CID 134451267) is 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one.
What is the SMILES notation for 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one?
The canonical SMILES for 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one is CN1CCC(O)(Cn2cnc(NCCN3CCCC3)cc2=O)CC1.
What is the InChIKey of 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one?
The InChIKey is SHYNYANLIKQIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-20-9-4-17(24,5-10-20)13-22-14-19-15(12-16(22)23)18-6-11-21-7-2-3-8-21/h12,14,18,24H,2-11,13H2,1H3.
What are the key properties of 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one?
3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one has a molecular weight of 335.45 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one is sourced from PubChem (CID 134451267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).