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

C10H14N4O3 — CID 135817344

IUPAC4-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C10H14N4O3/c1-7-2-4-13(5-3-7)9-8(14(16)17)10(15)12-6-11-9/h6-7H,2-5H2,1H3,(H,11,12,15)
InChIKeyFQQFVRJFWWHHJJ-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.91
Rot. Bonds2

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

4-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135817344) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one
PubChem CID135817344
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name4-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C10H14N4O3/c1-7-2-4-13(5-3-7)9-8(14(16)17)10(15)12-6-11-9/h6-7H,2-5H2,1H3,(H,11,12,15)
InChIKeyFQQFVRJFWWHHJJ-UHFFFAOYSA-N
XLogP0.91
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.91
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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Related Compounds

6-Methyl-2-(4-methyl-1-piperidinyl)-5-nitro-4-pyrimidinol
CID 135448710
5-amino-4-(3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135568286
5-amino-4-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135568288
5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 135585560
4-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one
CID 135709649
methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 135709668
4-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one
CID 135709669
5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one
CID 135765616
4-(diethylamino)-5-nitro-1H-pyrimidin-6-one
CID 135817326
5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one
CID 135817329
4-(4-methylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135817333
4-(4-ethylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135817334

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one (CID 135817344) is 4-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one is CC1CCN(c2nc[nH]c(=O)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is FQQFVRJFWWHHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-7-2-4-13(5-3-7)9-8(14(16)17)10(15)12-6-11-9/h6-7H,2-5H2,1H3,(H,11,12,15).
What are the key properties of 4-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one?
4-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 238.25 g/mol, XLogP of 0.91, 2 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)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135817344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).