5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine

C16H13Br3N6 — CID 59758113

About 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine (PubChem CID 59758113) has the molecular formula C16H13Br3N6 and a molecular weight of 529.03 g/mol. Its IUPAC name is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine
• PubChem CID: 59758113
• Molecular Formula: C16H13Br3N6
• Molecular Weight: 529.03 g/mol
• Exact Mass: 525.88
• IUPAC Name: 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine
• SMILES: Brc1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c(Br)c1
• InChI: InChI=1S/C16H13Br3N6/c17-9-3-4-12(10(18)5-9)21-16-20-7-11(19)15(23-16)22-14-6-13(24-25-14)8-1-2-8/h3-8H,1-2H2,(H3,20,21,22,23,24,25)
• InChIKey: ACZZXKSVESJKIG-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.03
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine (CID 59758113) is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine is Brc1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c(Br)c1.

What is the InChIKey of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine?

The InChIKey is ACZZXKSVESJKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br3N6/c17-9-3-4-12(10(18)5-9)21-16-20-7-11(19)15(23-16)22-14-6-13(24-25-14)8-1-2-8/h3-8H,1-2H2,(H3,20,21,22,23,24,25).

What are the key properties of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine?

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine has a molecular weight of 529.03 g/mol, XLogP of 5.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59758113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).