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

C12H18N6O3 — CID 80826875

IUPAC5-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCCNc1ncnc(NC2CCC(=O)N(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N6O3/c1-3-13-11-10(18(20)21)12(15-7-14-11)16-8-4-5-9(19)17(2)6-8/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16)
InChIKeyURLBOTLNEOJCNI-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.85
Rot. Bonds5

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

5-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 80826875) has the molecular formula C12H18N6O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-1-methylpiperidin-2-one
PubChem CID80826875
Molecular FormulaC12H18N6O3
Molecular Weight294.31 g/mol
Exact Mass294.14
IUPAC Name5-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCCNc1ncnc(NC2CCC(=O)N(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N6O3/c1-3-13-11-10(18(20)21)12(15-7-14-11)16-8-4-5-9(19)17(2)6-8/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16)
InChIKeyURLBOTLNEOJCNI-UHFFFAOYSA-N
XLogP0.85
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.85
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

4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
6-N-ethyl-5-nitro-4-N-(2,2,3,3-tetramethylcyclopropyl)pyrimidine-4,6-diamine
CID 80848846
5-[(6-chloro-5-methylpyrimidin-4-yl)amino]-1-methylpiperidin-2-one
CID 64669042
6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80803697
5-[(5-amino-6-chloropyrimidin-4-yl)amino]-1-methylpiperidin-2-one
CID 64655109
5-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-1-methylpiperidin-2-one
CID 64669197
4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526142
5-[(6-chloro-3-nitro-2-pyridinyl)amino]-1-methylpiperidin-2-one
CID 64669439
4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one
CID 80845205
4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80791882
4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 114541985
5-[(6-ethylpyrimidin-4-yl)amino]-1-methylpiperidin-2-one
CID 64668199

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The IUPAC name of 5-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 80826875) is 5-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CCNc1ncnc(NC2CCC(=O)N(C)C2)c1[N+](=O)[O-].
What is the InChIKey of 5-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The InChIKey is URLBOTLNEOJCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O3/c1-3-13-11-10(18(20)21)12(15-7-14-11)16-8-4-5-9(19)17(2)6-8/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 5-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
5-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 294.31 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 80826875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).