4-[(4-methylpiperidin-1-yl)methyl]-2-(4-octanoylpiperazin-1-yl)-1H-pyrimidin-6-one

C23H39N5O2 — CID 135933238

IUPAC4-[(4-methylpiperidin-1-yl)methyl]-2-(4-octanoylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCCCCCCCC(=O)N1CCN(c2nc(CN3CCC(C)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C23H39N5O2/c1-3-4-5-6-7-8-22(30)27-13-15-28(16-14-27)23-24-20(17-21(29)25-23)18-26-11-9-19(2)10-12-26/h17,19H,3-16,18H2,1-2H3,(H,24,25,29)
InChIKeyUEAZFJPBNKAWMK-UHFFFAOYSA-N
MW417.60 g/mol
LogP3.01
Rot. Bonds9

About 4-[(4-methylpiperidin-1-yl)methyl]-2-(4-octanoylpiperazin-1-yl)-1H-pyrimidin-6-one

4-[(4-methylpiperidin-1-yl)methyl]-2-(4-octanoylpiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 135933238) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 4-[(4-methylpiperidin-1-yl)methyl]-2-(4-octanoylpiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-methylpiperidin-1-yl)methyl]-2-(4-octanoylpiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID135933238
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name4-[(4-methylpiperidin-1-yl)methyl]-2-(4-octanoylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCCCCCCCC(=O)N1CCN(c2nc(CN3CCC(C)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C23H39N5O2/c1-3-4-5-6-7-8-22(30)27-13-15-28(16-14-27)23-24-20(17-21(29)25-23)18-26-11-9-19(2)10-12-26/h17,19H,3-16,18H2,1-2H3,(H,24,25,29)
InChIKeyUEAZFJPBNKAWMK-UHFFFAOYSA-N
XLogP3.01
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperidin-1-yl)methyl]-2-(4-octanoylpiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-methylpiperidin-1-yl)methyl]-2-(4-octanoylpiperazin-1-yl)-1H-pyrimidin-6-one (CID 135933238) is 4-[(4-methylpiperidin-1-yl)methyl]-2-(4-octanoylpiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-methylpiperidin-1-yl)methyl]-2-(4-octanoylpiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-methylpiperidin-1-yl)methyl]-2-(4-octanoylpiperazin-1-yl)-1H-pyrimidin-6-one is CCCCCCCC(=O)N1CCN(c2nc(CN3CCC(C)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 4-[(4-methylpiperidin-1-yl)methyl]-2-(4-octanoylpiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is UEAZFJPBNKAWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-3-4-5-6-7-8-22(30)27-13-15-28(16-14-27)23-24-20(17-21(29)25-23)18-26-11-9-19(2)10-12-26/h17,19H,3-16,18H2,1-2H3,(H,24,25,29).
What are the key properties of 4-[(4-methylpiperidin-1-yl)methyl]-2-(4-octanoylpiperazin-1-yl)-1H-pyrimidin-6-one?
4-[(4-methylpiperidin-1-yl)methyl]-2-(4-octanoylpiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 417.60 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperidin-1-yl)methyl]-2-(4-octanoylpiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135933238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).