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

C21H35N5O2 — CID 135933239

IUPAC2-(4-hexanoylpiperazin-1-yl)-4-[(4-methylpiperidin-1-yl)methyl]-1H-pyrimidin-6-one
SMILESCCCCCC(=O)N1CCN(c2nc(CN3CCC(C)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C21H35N5O2/c1-3-4-5-6-20(28)25-11-13-26(14-12-25)21-22-18(15-19(27)23-21)16-24-9-7-17(2)8-10-24/h15,17H,3-14,16H2,1-2H3,(H,22,23,27)
InChIKeyFHLFMHIHFSCIRL-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.23
Rot. Bonds7

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

2-(4-hexanoylpiperazin-1-yl)-4-[(4-methylpiperidin-1-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 135933239) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-(4-hexanoylpiperazin-1-yl)-4-[(4-methylpiperidin-1-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-hexanoylpiperazin-1-yl)-4-[(4-methylpiperidin-1-yl)methyl]-1H-pyrimidin-6-one
PubChem CID135933239
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name2-(4-hexanoylpiperazin-1-yl)-4-[(4-methylpiperidin-1-yl)methyl]-1H-pyrimidin-6-one
SMILESCCCCCC(=O)N1CCN(c2nc(CN3CCC(C)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C21H35N5O2/c1-3-4-5-6-20(28)25-11-13-26(14-12-25)21-22-18(15-19(27)23-21)16-24-9-7-17(2)8-10-24/h15,17H,3-14,16H2,1-2H3,(H,22,23,27)
InChIKeyFHLFMHIHFSCIRL-UHFFFAOYSA-N
XLogP2.23
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.23
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 2-(4-hexanoylpiperazin-1-yl)-4-[(4-methylpiperidin-1-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-hexanoylpiperazin-1-yl)-4-[(4-methylpiperidin-1-yl)methyl]-1H-pyrimidin-6-one (CID 135933239) is 2-(4-hexanoylpiperazin-1-yl)-4-[(4-methylpiperidin-1-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-hexanoylpiperazin-1-yl)-4-[(4-methylpiperidin-1-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-hexanoylpiperazin-1-yl)-4-[(4-methylpiperidin-1-yl)methyl]-1H-pyrimidin-6-one is CCCCCC(=O)N1CCN(c2nc(CN3CCC(C)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-(4-hexanoylpiperazin-1-yl)-4-[(4-methylpiperidin-1-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is FHLFMHIHFSCIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-3-4-5-6-20(28)25-11-13-26(14-12-25)21-22-18(15-19(27)23-21)16-24-9-7-17(2)8-10-24/h15,17H,3-14,16H2,1-2H3,(H,22,23,27).
What are the key properties of 2-(4-hexanoylpiperazin-1-yl)-4-[(4-methylpiperidin-1-yl)methyl]-1H-pyrimidin-6-one?
2-(4-hexanoylpiperazin-1-yl)-4-[(4-methylpiperidin-1-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 389.54 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexanoylpiperazin-1-yl)-4-[(4-methylpiperidin-1-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).