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

C18H29N5O3 — CID 134451368

IUPAC3-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
SMILESCC(=O)N1CCC(O)(Cn2cnc(NCCN3CCCC3)cc2=O)CC1
InChIInChI=1S/C18H29N5O3/c1-15(24)22-9-4-18(26,5-10-22)13-23-14-20-16(12-17(23)25)19-6-11-21-7-2-3-8-21/h12,14,19,26H,2-11,13H2,1H3
InChIKeyAHNQOUPXANJVNP-UHFFFAOYSA-N
MW363.46 g/mol
LogP0.12
Rot. Bonds6

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

3-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one (PubChem CID 134451368) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
PubChem CID134451368
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name3-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
SMILESCC(=O)N1CCC(O)(Cn2cnc(NCCN3CCCC3)cc2=O)CC1
InChIInChI=1S/C18H29N5O3/c1-15(24)22-9-4-18(26,5-10-22)13-23-14-20-16(12-17(23)25)19-6-11-21-7-2-3-8-21/h12,14,19,26H,2-11,13H2,1H3
InChIKeyAHNQOUPXANJVNP-UHFFFAOYSA-N
XLogP0.12
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one?
The IUPAC name of 3-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one (CID 134451368) is 3-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one.
What is the SMILES notation for 3-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one?
The canonical SMILES for 3-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one is CC(=O)N1CCC(O)(Cn2cnc(NCCN3CCCC3)cc2=O)CC1.
What is the InChIKey of 3-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one?
The InChIKey is AHNQOUPXANJVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-15(24)22-9-4-18(26,5-10-22)13-23-14-20-16(12-17(23)25)19-6-11-21-7-2-3-8-21/h12,14,19,26H,2-11,13H2,1H3.
What are the key properties of 3-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one?
3-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one has a molecular weight of 363.46 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one is sourced from PubChem (CID 134451368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).