6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine

C9H11BrN6 — CID 80856780

IUPAC6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine
SMILESCc1nn(-c2cc(N)nc(N)n2)c(C)c1Br
InChIInChI=1S/C9H11BrN6/c1-4-8(10)5(2)16(15-4)7-3-6(11)13-9(12)14-7/h3H,1-2H3,(H4,11,12,13,14)
InChIKeyBARXJEDLELTTBB-UHFFFAOYSA-N
MW283.13 g/mol
LogP1.21
Rot. Bonds1

About 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine

6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine (PubChem CID 80856780) has the molecular formula C9H11BrN6 and a molecular weight of 283.13 g/mol. Its IUPAC name is 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine
PubChem CID80856780
Molecular FormulaC9H11BrN6
Molecular Weight283.13 g/mol
Exact Mass282.02
IUPAC Name6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine
SMILESCc1nn(-c2cc(N)nc(N)n2)c(C)c1Br
InChIInChI=1S/C9H11BrN6/c1-4-8(10)5(2)16(15-4)7-3-6(11)13-9(12)14-7/h3H,1-2H3,(H4,11,12,13,14)
InChIKeyBARXJEDLELTTBB-UHFFFAOYSA-N
XLogP1.21
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine (CID 80856780) is 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine is Cc1nn(-c2cc(N)nc(N)n2)c(C)c1Br.
What is the InChIKey of 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine?
The InChIKey is BARXJEDLELTTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN6/c1-4-8(10)5(2)16(15-4)7-3-6(11)13-9(12)14-7/h3H,1-2H3,(H4,11,12,13,14).
What are the key properties of 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine?
6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine has a molecular weight of 283.13 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80856780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).