methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate

C11H14N4O5 — CID 135709668

IUPACmethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc[nH]c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H14N4O5/c1-20-11(17)7-2-4-14(5-3-7)9-8(15(18)19)10(16)13-6-12-9/h6-7H,2-5H2,1H3,(H,12,13,16)
InChIKeyWNSNMBPFRKGGSQ-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.07
Rot. Bonds3

About methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate

methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 135709668) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID135709668
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Namemethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc[nH]c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H14N4O5/c1-20-11(17)7-2-4-14(5-3-7)9-8(15(18)19)10(16)13-6-12-9/h6-7H,2-5H2,1H3,(H,12,13,16)
InChIKeyWNSNMBPFRKGGSQ-UHFFFAOYSA-N
XLogP0.07
TPSA118.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 135568297
methyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 135575725
ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 135678119
ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
CID 135678120
1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 135709681
4-(4-methylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135817344

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate (CID 135709668) is methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate is COC(=O)C1CCN(c2nc[nH]c(=O)c2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is WNSNMBPFRKGGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-20-11(17)7-2-4-14(5-3-7)9-8(15(18)19)10(16)13-6-12-9/h6-7H,2-5H2,1H3,(H,12,13,16).
What are the key properties of methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 282.26 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 135709668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).