4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one

C9H12N6O3 — CID 112725374

IUPAC4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one
SMILESCNc1ncnc(N2CCNC(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N6O3/c1-10-8-7(15(17)18)9(13-5-12-8)14-3-2-11-6(16)4-14/h5H,2-4H2,1H3,(H,11,16)(H,10,12,13)
InChIKeyBCAZJMVIXHJBAU-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.64
Rot. Bonds3

About 4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one

4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one (PubChem CID 112725374) has the molecular formula C9H12N6O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is 4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one
PubChem CID112725374
Molecular FormulaC9H12N6O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one
SMILESCNc1ncnc(N2CCNC(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N6O3/c1-10-8-7(15(17)18)9(13-5-12-8)14-3-2-11-6(16)4-14/h5H,2-4H2,1H3,(H,11,16)(H,10,12,13)
InChIKeyBCAZJMVIXHJBAU-UHFFFAOYSA-N
XLogP-0.64
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.64
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

N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine
CID 112730962
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
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-methyl-5-nitropyrimidin-4-amine
CID 38739450
4-[6-(ethylamino)-5-methylpyrimidin-4-yl]piperazin-2-one
CID 80763940
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide
CID 112725358
4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one
CID 80764910
4-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)piperazin-2-one
CID 114045120
[1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol
CID 112726492
4-[3,5-dichloro-6-(methylamino)-2-pyridinyl]piperazin-2-one
CID 102755341
N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23486885
4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one
CID 80845205

Frequently Asked Questions

What is the IUPAC name of 4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one?
The IUPAC name of 4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one (CID 112725374) is 4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one.
What is the SMILES notation for 4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one?
The canonical SMILES for 4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one is CNc1ncnc(N2CCNC(=O)C2)c1[N+](=O)[O-].
What is the InChIKey of 4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one?
The InChIKey is BCAZJMVIXHJBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3/c1-10-8-7(15(17)18)9(13-5-12-8)14-3-2-11-6(16)4-14/h5H,2-4H2,1H3,(H,11,16)(H,10,12,13).
What are the key properties of 4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one?
4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one has a molecular weight of 252.23 g/mol, XLogP of -0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one is sourced from PubChem (CID 112725374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).