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

C23H37N5O3 — CID 134451559

IUPAC3-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
SMILESO=C(CCC1CCC1)N1CCC(O)(Cn2cnc(NCCN3CCCC3)cc2=O)CC1
InChIInChI=1S/C23H37N5O3/c29-21(7-6-19-4-3-5-19)27-13-8-23(31,9-14-27)17-28-18-25-20(16-22(28)30)24-10-15-26-11-1-2-12-26/h16,18-19,24,31H,1-15,17H2
InChIKeyRESVFDNTOQNSRC-UHFFFAOYSA-N
MW431.58 g/mol
LogP1.68
Rot. Bonds9

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

3-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one (PubChem CID 134451559) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
PubChem CID134451559
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC Name3-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
SMILESO=C(CCC1CCC1)N1CCC(O)(Cn2cnc(NCCN3CCCC3)cc2=O)CC1
InChIInChI=1S/C23H37N5O3/c29-21(7-6-19-4-3-5-19)27-13-8-23(31,9-14-27)17-28-18-25-20(16-22(28)30)24-10-15-26-11-1-2-12-26/h16,18-19,24,31H,1-15,17H2
InChIKeyRESVFDNTOQNSRC-UHFFFAOYSA-N
XLogP1.68
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one?
The IUPAC name of 3-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one (CID 134451559) is 3-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one is O=C(CCC1CCC1)N1CCC(O)(Cn2cnc(NCCN3CCCC3)cc2=O)CC1.
What is the InChIKey of 3-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one?
The InChIKey is RESVFDNTOQNSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3/c29-21(7-6-19-4-3-5-19)27-13-8-23(31,9-14-27)17-28-18-25-20(16-22(28)30)24-10-15-26-11-1-2-12-26/h16,18-19,24,31H,1-15,17H2.
What are the key properties of 3-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one?
3-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one has a molecular weight of 431.58 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one is sourced from PubChem (CID 134451559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).