3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide

C12H20N6O3 — CID 106918722

IUPAC3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide
SMILESCCNc1ncnc(N(C)CC(C)C(=O)NC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N6O3/c1-5-14-10-9(18(20)21)11(16-7-15-10)17(4)6-8(2)12(19)13-3/h7-8H,5-6H2,1-4H3,(H,13,19)(H,14,15,16)
InChIKeyLQWLJDXWYOMIAS-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.63
Rot. Bonds7

About 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide

3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide (PubChem CID 106918722) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide
PubChem CID106918722
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide
SMILESCCNc1ncnc(N(C)CC(C)C(=O)NC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N6O3/c1-5-14-10-9(18(20)21)11(16-7-15-10)17(4)6-8(2)12(19)13-3/h7-8H,5-6H2,1-4H3,(H,13,19)(H,14,15,16)
InChIKeyLQWLJDXWYOMIAS-UHFFFAOYSA-N
XLogP0.63
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.63
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

3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide
CID 106918572
2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80810448
3-[(5-ethyl-6-hydrazinylpyrimidin-4-yl)-methylamino]-N,2-dimethylpropanamide
CID 106918799
3-[(6-hydrazinyl-5-methylpyrimidin-4-yl)-methylamino]-N,2-dimethylpropanamide
CID 106918785
4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80824410
6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
CID 80782374
6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80773773
6-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80782363
6-N-ethyl-4-N-(furan-3-ylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80795691
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80773861
3-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]-N,2-dimethylpropanamide
CID 106917521
4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80795062

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide (CID 106918722) is 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide is CCNc1ncnc(N(C)CC(C)C(=O)NC)c1[N+](=O)[O-].
What is the InChIKey of 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide?
The InChIKey is LQWLJDXWYOMIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-5-14-10-9(18(20)21)11(16-7-15-10)17(4)6-8(2)12(19)13-3/h7-8H,5-6H2,1-4H3,(H,13,19)(H,14,15,16).
What are the key properties of 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide?
3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide has a molecular weight of 296.33 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 106918722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).