1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

C11H15N5O4 — CID 23487046

IUPAC1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCNc1ncnc(N2CCC(C(=O)O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O4/c1-12-9-8(16(19)20)10(14-6-13-9)15-4-2-7(3-5-15)11(17)18/h6-7H,2-5H2,1H3,(H,17,18)(H,12,13,14)
InChIKeyDIECNHPOSQRIAX-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.73
Rot. Bonds4

About 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 23487046) has the molecular formula C11H15N5O4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID23487046
Molecular FormulaC11H15N5O4
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCNc1ncnc(N2CCC(C(=O)O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O4/c1-12-9-8(16(19)20)10(14-6-13-9)15-4-2-7(3-5-15)11(17)18/h6-7H,2-5H2,1H3,(H,17,18)(H,12,13,14)
InChIKeyDIECNHPOSQRIAX-UHFFFAOYSA-N
XLogP0.73
TPSA121.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.73
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide
CID 112725358
6-(4-methoxypiperidin-1-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 112726566
1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22534593
N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine
CID 112730962
1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22532592
1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107687
1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22537017
1-[6-(4-butan-2-ylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107715
methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 23487634
1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22529010
N-tert-butyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23478680
1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 69377070

Frequently Asked Questions

What is the IUPAC name of 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (CID 23487046) is 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is CNc1ncnc(N2CCC(C(=O)O)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is DIECNHPOSQRIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4/c1-12-9-8(16(19)20)10(14-6-13-9)15-4-2-7(3-5-15)11(17)18/h6-7H,2-5H2,1H3,(H,17,18)(H,12,13,14).
What are the key properties of 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 23487046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).