2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine

C13H12BrN7 — CID 80736723

IUPAC2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Nc2cccc(Br)c2)nc(-n2cccn2)n1
InChIInChI=1S/C13H12BrN7/c1-15-11-18-12(17-10-5-2-4-9(14)8-10)20-13(19-11)21-7-3-6-16-21/h2-8H,1H3,(H2,15,17,18,19,20)
InChIKeyWRFFIHQQGYNAEW-UHFFFAOYSA-N
MW346.19 g/mol
LogP2.61
Rot. Bonds4

About 2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine

2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 80736723) has the molecular formula C13H12BrN7 and a molecular weight of 346.19 g/mol. Its IUPAC name is 2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID80736723
Molecular FormulaC13H12BrN7
Molecular Weight346.19 g/mol
Exact Mass345.03
IUPAC Name2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Nc2cccc(Br)c2)nc(-n2cccn2)n1
InChIInChI=1S/C13H12BrN7/c1-15-11-18-12(17-10-5-2-4-9(14)8-10)20-13(19-11)21-7-3-6-16-21/h2-8H,1H3,(H2,15,17,18,19,20)
InChIKeyWRFFIHQQGYNAEW-UHFFFAOYSA-N
XLogP2.61
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine (CID 80736723) is 2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine is CNc1nc(Nc2cccc(Br)c2)nc(-n2cccn2)n1.
What is the InChIKey of 2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is WRFFIHQQGYNAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN7/c1-15-11-18-12(17-10-5-2-4-9(14)8-10)20-13(19-11)21-7-3-6-16-21/h2-8H,1H3,(H2,15,17,18,19,20).
What are the key properties of 2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine?
2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 346.19 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80736723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).