6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one

C17H20N4O3 — CID 30322637

IUPAC6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(N2CCCCC2)n1
InChIInChI=1S/C17H20N4O3/c1-13-11-16(22)20(17(18-13)19-9-3-2-4-10-19)12-14-5-7-15(8-6-14)21(23)24/h5-8,11H,2-4,9-10,12H2,1H3
InChIKeyMSNZLZNLFFCVTL-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.50
Rot. Bonds4

About 6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one

6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one (PubChem CID 30322637) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one
PubChem CID30322637
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(N2CCCCC2)n1
InChIInChI=1S/C17H20N4O3/c1-13-11-16(22)20(17(18-13)19-9-3-2-4-10-19)12-14-5-7-15(8-6-14)21(23)24/h5-8,11H,2-4,9-10,12H2,1H3
InChIKeyMSNZLZNLFFCVTL-UHFFFAOYSA-N
XLogP2.50
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one?
The IUPAC name of 6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one (CID 30322637) is 6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one?
The canonical SMILES for 6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one is Cc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(N2CCCCC2)n1.
What is the InChIKey of 6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one?
The InChIKey is MSNZLZNLFFCVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-13-11-16(22)20(17(18-13)19-9-3-2-4-10-19)12-14-5-7-15(8-6-14)21(23)24/h5-8,11H,2-4,9-10,12H2,1H3.
What are the key properties of 6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one?
6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one has a molecular weight of 328.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one is sourced from PubChem (CID 30322637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).