4-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one

C11H16N4O3 — CID 135448710

IUPAC4-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESCc1nc(N2CCC(C)CC2)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-7-3-5-14(6-4-7)11-12-8(2)9(15(17)18)10(16)13-11/h7H,3-6H2,1-2H3,(H,12,13,16)
InChIKeyPDPGVDPYOXVZPA-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.22
Rot. Bonds2

About 4-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one

4-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135448710) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one
PubChem CID135448710
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name4-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESCc1nc(N2CCC(C)CC2)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-7-3-5-14(6-4-7)11-12-8(2)9(15(17)18)10(16)13-11/h7H,3-6H2,1-2H3,(H,12,13,16)
InChIKeyPDPGVDPYOXVZPA-UHFFFAOYSA-N
XLogP1.22
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one (CID 135448710) is 4-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one is Cc1nc(N2CCC(C)CC2)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is PDPGVDPYOXVZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-7-3-5-14(6-4-7)11-12-8(2)9(15(17)18)10(16)13-11/h7H,3-6H2,1-2H3,(H,12,13,16).
What are the key properties of 4-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one?
4-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 252.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135448710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).