4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one

C11H16N6O3 — CID 80845205

IUPAC4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCCNc1ncnc(N2CCN(C)C(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N6O3/c1-3-12-10-9(17(19)20)11(14-7-13-10)16-5-4-15(2)8(18)6-16/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyBEPGPAPBSKBSJN-UHFFFAOYSA-N
MW280.29 g/mol
LogP0.09
Rot. Bonds4

About 4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one

4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one (PubChem CID 80845205) has the molecular formula C11H16N6O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is 4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one
PubChem CID80845205
Molecular FormulaC11H16N6O3
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Name4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCCNc1ncnc(N2CCN(C)C(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N6O3/c1-3-12-10-9(17(19)20)11(14-7-13-10)16-5-4-15(2)8(18)6-16/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyBEPGPAPBSKBSJN-UHFFFAOYSA-N
XLogP0.09
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 50.09
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 4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one 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

N-ethyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23487085
N-ethyl-5-nitro-6-(4-propan-2-ylpiperidin-1-yl)pyrimidin-4-amine
CID 103504662
N-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 80816935
N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine
CID 80833797
N-ethyl-6-(3-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 80792384
4-[6-(ethylamino)-5-propylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887860
N-tert-butyl-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23478668
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102887830
6-morpholin-4-yl-5-nitro-N-propylpyrimidin-4-amine
CID 23487272
6-(4-ethylpiperazin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487875
N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489157

Frequently Asked Questions

What is the IUPAC name of 4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one (CID 80845205) is 4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one is CCNc1ncnc(N2CCN(C)C(=O)C2)c1[N+](=O)[O-].
What is the InChIKey of 4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one?
The InChIKey is BEPGPAPBSKBSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O3/c1-3-12-10-9(17(19)20)11(14-7-13-10)16-5-4-15(2)8(18)6-16/h7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one?
4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one has a molecular weight of 280.29 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 80845205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).