1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid

C11H14N4O4 — CID 122051004

IUPAC1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCc1nc(N2CCCC(C(=O)O)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4/c1-7-9(15(18)19)5-12-11(13-7)14-4-2-3-8(6-14)10(16)17/h5,8H,2-4,6H2,1H3,(H,16,17)
InChIKeyVVBXWZOZBJMQPZ-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.99
Rot. Bonds3

About 1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid

1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid (PubChem CID 122051004) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid
PubChem CID122051004
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCc1nc(N2CCCC(C(=O)O)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4/c1-7-9(15(18)19)5-12-11(13-7)14-4-2-3-8(6-14)10(16)17/h5,8H,2-4,6H2,1H3,(H,16,17)
InChIKeyVVBXWZOZBJMQPZ-UHFFFAOYSA-N
XLogP0.99
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
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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Related Compounds

1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid
CID 79174111
ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate
CID 134007614
(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 26597625
1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79173009
1-(5-cyclobutylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 116976080
1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 115555361
1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol
CID 134010437
methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 80711750
1-(4-amino-5-nitropyrimidin-2-yl)-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 133270087
1-pyrimidin-2-ylpiperidine-3-carboxylic acid;hydrochloride
CID 45075103
1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 120684305
5-nitro-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 47204491

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid (CID 122051004) is 1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid is Cc1nc(N2CCCC(C(=O)O)C2)ncc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid?
The InChIKey is VVBXWZOZBJMQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-7-9(15(18)19)5-12-11(13-7)14-4-2-3-8(6-14)10(16)17/h5,8H,2-4,6H2,1H3,(H,16,17).
What are the key properties of 1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid?
1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid has a molecular weight of 266.26 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122051004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).