3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide

C11H18N6O3 — CID 106918572

IUPAC3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide
SMILESCCNc1ncnc(N(C)CCC(=O)NC)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N6O3/c1-4-13-10-9(17(19)20)11(15-7-14-10)16(3)6-5-8(18)12-2/h7H,4-6H2,1-3H3,(H,12,18)(H,13,14,15)
InChIKeyDZPJDKGCZJQTHS-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.39
Rot. Bonds7

About 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide

3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide (PubChem CID 106918572) has the molecular formula C11H18N6O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide
PubChem CID106918572
Molecular FormulaC11H18N6O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide
SMILESCCNc1ncnc(N(C)CCC(=O)NC)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N6O3/c1-4-13-10-9(17(19)20)11(15-7-14-10)16(3)6-5-8(18)12-2/h7H,4-6H2,1-3H3,(H,12,18)(H,13,14,15)
InChIKeyDZPJDKGCZJQTHS-UHFFFAOYSA-N
XLogP0.39
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.39
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,2-dimethylpropanamide
CID 106918722
4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80824410
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80773861
4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 112667617
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
2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80810448
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
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]ethanol
CID 80943199
N-methyl-3-[methyl-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]amino]propanamide
CID 106918543
4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80776650

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide?
The IUPAC name of 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide (CID 106918572) is 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide.
What is the SMILES notation for 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide?
The canonical SMILES for 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide is CCNc1ncnc(N(C)CCC(=O)NC)c1[N+](=O)[O-].
What is the InChIKey of 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide?
The InChIKey is DZPJDKGCZJQTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O3/c1-4-13-10-9(17(19)20)11(15-7-14-10)16(3)6-5-8(18)12-2/h7H,4-6H2,1-3H3,(H,12,18)(H,13,14,15).
What are the key properties of 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide?
3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide has a molecular weight of 282.30 g/mol, XLogP of 0.39, 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-methylpropanamide is sourced from PubChem (CID 106918572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).