6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine

C13H24N6O2 — CID 106042282

IUPAC6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(NCCCN(C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H24N6O2/c1-5-14-12-11(19(20)21)13(17-9-16-12)15-7-6-8-18(4)10(2)3/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17)
InChIKeyGKRMKRYNEBNLFD-UHFFFAOYSA-N
MW296.38 g/mol
LogP1.96
Rot. Bonds9

About 6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine

6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 106042282) has the molecular formula C13H24N6O2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine
PubChem CID106042282
Molecular FormulaC13H24N6O2
Molecular Weight296.38 g/mol
Exact Mass296.20
IUPAC Name6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(NCCCN(C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H24N6O2/c1-5-14-12-11(19(20)21)13(17-9-16-12)15-7-6-8-18(4)10(2)3/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17)
InChIKeyGKRMKRYNEBNLFD-UHFFFAOYSA-N
XLogP1.96
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106048476
6-N-ethyl-5-methyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]pyrimidine-4,6-diamine
CID 106042300
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80795062
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine
CID 80882486
4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
CID 2960753
5-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]pyrimidine-4,6-diamine
CID 114139951
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 113221961
6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23486666

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine (CID 106042282) is 6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(NCCCN(C)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is GKRMKRYNEBNLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6O2/c1-5-14-12-11(19(20)21)13(17-9-16-12)15-7-6-8-18(4)10(2)3/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine?
6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 296.38 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 106042282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).