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

C13H20N8O2 — CID 133421245

IUPAC2-N,2-N-dimethyl-4-N-[2-(4-nitropyrazol-1-yl)ethyl]-6-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCC(C)c1nc(NCCn2cc([N+](=O)[O-])cn2)nc(N(C)C)n1
InChIInChI=1S/C13H20N8O2/c1-9(2)11-16-12(18-13(17-11)19(3)4)14-5-6-20-8-10(7-15-20)21(22)23/h7-9H,5-6H2,1-4H3,(H,14,16,17,18)
InChIKeyQHGMPFZIZWGQPF-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.28
Rot. Bonds7

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

2-N,2-N-dimethyl-4-N-[2-(4-nitropyrazol-1-yl)ethyl]-6-propan-2-yl-1,3,5-triazine-2,4-diamine (PubChem CID 133421245) has the molecular formula C13H20N8O2 and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-4-N-[2-(4-nitropyrazol-1-yl)ethyl]-6-propan-2-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-4-N-[2-(4-nitropyrazol-1-yl)ethyl]-6-propan-2-yl-1,3,5-triazine-2,4-diamine
PubChem CID133421245
Molecular FormulaC13H20N8O2
Molecular Weight320.36 g/mol
Exact Mass320.17
IUPAC Name2-N,2-N-dimethyl-4-N-[2-(4-nitropyrazol-1-yl)ethyl]-6-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCC(C)c1nc(NCCn2cc([N+](=O)[O-])cn2)nc(N(C)C)n1
InChIInChI=1S/C13H20N8O2/c1-9(2)11-16-12(18-13(17-11)19(3)4)14-5-6-20-8-10(7-15-20)21(22)23/h7-9H,5-6H2,1-4H3,(H,14,16,17,18)
InChIKeyQHGMPFZIZWGQPF-UHFFFAOYSA-N
XLogP1.28
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.28
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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Related Compounds

6-chloro-2-N,2-N-dimethyl-4-N-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine
CID 114130993
2-N,2-N-dimethyl-6-[(4-nitropyrazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 78881872
(1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine
CID 97104074
1-butyl-4-nitropyrazole
CID 50999673
5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine
CID 133423602
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
6-(4-nitropyrazol-1-yl)hexan-2-ol
CID 66928671
N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine
CID 133411020
fluoroethane;1-(2-fluoroethyl)-4-nitropyrazole
CID 176710740
N-(1-aminopropan-2-yl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119583121
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
CID 109456312
4-nitro-1-octylpyrazole
CID 50999936

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-4-N-[2-(4-nitropyrazol-1-yl)ethyl]-6-propan-2-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-4-N-[2-(4-nitropyrazol-1-yl)ethyl]-6-propan-2-yl-1,3,5-triazine-2,4-diamine (CID 133421245) is 2-N,2-N-dimethyl-4-N-[2-(4-nitropyrazol-1-yl)ethyl]-6-propan-2-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-4-N-[2-(4-nitropyrazol-1-yl)ethyl]-6-propan-2-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-4-N-[2-(4-nitropyrazol-1-yl)ethyl]-6-propan-2-yl-1,3,5-triazine-2,4-diamine is CC(C)c1nc(NCCn2cc([N+](=O)[O-])cn2)nc(N(C)C)n1.
What is the InChIKey of 2-N,2-N-dimethyl-4-N-[2-(4-nitropyrazol-1-yl)ethyl]-6-propan-2-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is QHGMPFZIZWGQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N8O2/c1-9(2)11-16-12(18-13(17-11)19(3)4)14-5-6-20-8-10(7-15-20)21(22)23/h7-9H,5-6H2,1-4H3,(H,14,16,17,18).
What are the key properties of 2-N,2-N-dimethyl-4-N-[2-(4-nitropyrazol-1-yl)ethyl]-6-propan-2-yl-1,3,5-triazine-2,4-diamine?
2-N,2-N-dimethyl-4-N-[2-(4-nitropyrazol-1-yl)ethyl]-6-propan-2-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 320.36 g/mol, XLogP of 1.28, 7 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-4-N-[2-(4-nitropyrazol-1-yl)ethyl]-6-propan-2-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 133421245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).