4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine

C12H20N6O2 — CID 80821259

IUPAC4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCN1CCC(N(C)c2ncnc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H20N6O2/c1-3-17-6-4-9(5-7-17)16(2)12-10(18(19)20)11(13)14-8-15-12/h8-9H,3-7H2,1-2H3,(H2,13,14,15)
InChIKeyYGMNZOKAYAZXDF-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.89
Rot. Bonds4

About 4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 80821259) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID80821259
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCN1CCC(N(C)c2ncnc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H20N6O2/c1-3-17-6-4-9(5-7-17)16(2)12-10(18(19)20)11(13)14-8-15-12/h8-9H,3-7H2,1-2H3,(H2,13,14,15)
InChIKeyYGMNZOKAYAZXDF-UHFFFAOYSA-N
XLogP0.89
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.89
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'}

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Related Compounds

4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80797881
N-cyclopropyl-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80944111
4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80789254
1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol
CID 80826749
4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80784628
4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80839205
4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 23493746
N-methyl-N-(1-methylpiperidin-4-yl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489477
4-N-(1-ethylpiperidin-4-yl)-4-N-methylpyrimidine-4,6-diamine
CID 80820622
4-N-[2-(dimethylamino)ethyl]-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80815798
6-hydrazinyl-N-methyl-N-(4-methylcyclohexyl)-5-nitropyrimidin-4-amine
CID 80896563
4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80791146

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine (CID 80821259) is 4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine is CCN1CCC(N(C)c2ncnc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is YGMNZOKAYAZXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-3-17-6-4-9(5-7-17)16(2)12-10(18(19)20)11(13)14-8-15-12/h8-9H,3-7H2,1-2H3,(H2,13,14,15).
What are the key properties of 4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 280.33 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80821259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).