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

C11H16N6O3 — CID 112725358

IUPAC1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide
SMILESCNc1ncnc(N2CCC(C(N)=O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N6O3/c1-13-10-8(17(19)20)11(15-6-14-10)16-4-2-7(3-5-16)9(12)18/h6-7H,2-5H2,1H3,(H2,12,18)(H,13,14,15)
InChIKeyGACCIAMBCCZUSZ-UHFFFAOYSA-N
MW280.29 g/mol
LogP0.13
Rot. Bonds4

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

1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 112725358) has the molecular formula C11H16N6O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID112725358
Molecular FormulaC11H16N6O3
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Name1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide
SMILESCNc1ncnc(N2CCC(C(N)=O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N6O3/c1-13-10-8(17(19)20)11(15-6-14-10)16-4-2-7(3-5-16)9(12)18/h6-7H,2-5H2,1H3,(H2,12,18)(H,13,14,15)
InChIKeyGACCIAMBCCZUSZ-UHFFFAOYSA-N
XLogP0.13
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 50.13
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-carboxylic acid
CID 23487046
6-(4-methoxypiperidin-1-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 112726566
1-[5-bromo-6-(methylamino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 114071833
1-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]piperidine-4-carboxamide
CID 80753870
N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine
CID 112730962
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 23487634
N-tert-butyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23478680
[1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol
CID 112726492
N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23486885
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-methyl-5-nitropyrimidin-4-amine
CID 38739450
[6-(4-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]hydrazine
CID 80896386

Frequently Asked Questions

What is the IUPAC name of 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide (CID 112725358) is 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide is CNc1ncnc(N2CCC(C(N)=O)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is GACCIAMBCCZUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O3/c1-13-10-8(17(19)20)11(15-6-14-10)16-4-2-7(3-5-16)9(12)18/h6-7H,2-5H2,1H3,(H2,12,18)(H,13,14,15).
What are the key properties of 1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide?
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 280.29 g/mol, XLogP of 0.13, 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-carboxamide is sourced from PubChem (CID 112725358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).