2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine

C9H12N8O2 — CID 78881872

IUPAC2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(Cn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C9H12N8O2/c1-15(2)9-13-7(12-8(10)14-9)5-16-4-6(3-11-16)17(18)19/h3-4H,5H2,1-2H3,(H2,10,12,13,14)
InChIKeyQAPMDFRFOOTQRA-UHFFFAOYSA-N
MW264.25 g/mol
LogP-0.33
Rot. Bonds4

About 2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine

2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 78881872) has the molecular formula C9H12N8O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine
PubChem CID78881872
Molecular FormulaC9H12N8O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(Cn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C9H12N8O2/c1-15(2)9-13-7(12-8(10)14-9)5-16-4-6(3-11-16)17(18)19/h3-4H,5H2,1-2H3,(H2,10,12,13,14)
InChIKeyQAPMDFRFOOTQRA-UHFFFAOYSA-N
XLogP-0.33
TPSA128.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine (CID 78881872) is 2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine is CN(C)c1nc(N)nc(Cn2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of 2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is QAPMDFRFOOTQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N8O2/c1-15(2)9-13-7(12-8(10)14-9)5-16-4-6(3-11-16)17(18)19/h3-4H,5H2,1-2H3,(H2,10,12,13,14).
What are the key properties of 2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 264.25 g/mol, XLogP of -0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 78881872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).