2-N-(2-bromo-4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine

C12H14BrN5 — CID 4564307

IUPAC2-N-(2-bromo-4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)c1ccc(Nc2ncnc(N)n2)c(Br)c1
InChIInChI=1S/C12H14BrN5/c1-7(2)8-3-4-10(9(13)5-8)17-12-16-6-15-11(14)18-12/h3-7H,1-2H3,(H3,14,15,16,17,18)
InChIKeyOIUUFBRRRYKERC-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.08
Rot. Bonds3

About 2-N-(2-bromo-4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine

2-N-(2-bromo-4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 4564307) has the molecular formula C12H14BrN5 and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-N-(2-bromo-4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID4564307
Molecular FormulaC12H14BrN5
Molecular Weight308.18 g/mol
Exact Mass307.04
IUPAC Name2-N-(2-bromo-4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)c1ccc(Nc2ncnc(N)n2)c(Br)c1
InChIInChI=1S/C12H14BrN5/c1-7(2)8-3-4-10(9(13)5-8)17-12-16-6-15-11(14)18-12/h3-7H,1-2H3,(H3,14,15,16,17,18)
InChIKeyOIUUFBRRRYKERC-UHFFFAOYSA-N
XLogP3.08
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromo-4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-bromo-4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine (CID 4564307) is 2-N-(2-bromo-4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-bromo-4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-bromo-4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine is CC(C)c1ccc(Nc2ncnc(N)n2)c(Br)c1.
What is the InChIKey of 2-N-(2-bromo-4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is OIUUFBRRRYKERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5/c1-7(2)8-3-4-10(9(13)5-8)17-12-16-6-15-11(14)18-12/h3-7H,1-2H3,(H3,14,15,16,17,18).
What are the key properties of 2-N-(2-bromo-4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine?
2-N-(2-bromo-4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 308.18 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromo-4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 4564307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).