6-bromo-2-N-(1H-pyrazol-4-ylmethyl)pyrimidine-2,4-diamine

C8H9BrN6 — CID 116795604

IUPAC6-bromo-2-N-(1H-pyrazol-4-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1cc(Br)nc(NCc2cn[nH]c2)n1
InChIInChI=1S/C8H9BrN6/c9-6-1-7(10)15-8(14-6)11-2-5-3-12-13-4-5/h1,3-4H,2H2,(H,12,13)(H3,10,11,14,15)
InChIKeyCWMZXFNHLCITCN-UHFFFAOYSA-N
MW269.11 g/mol
LogP1.16
Rot. Bonds3

About 6-bromo-2-N-(1H-pyrazol-4-ylmethyl)pyrimidine-2,4-diamine

6-bromo-2-N-(1H-pyrazol-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 116795604) has the molecular formula C8H9BrN6 and a molecular weight of 269.11 g/mol. Its IUPAC name is 6-bromo-2-N-(1H-pyrazol-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-bromo-2-N-(1H-pyrazol-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID116795604
Molecular FormulaC8H9BrN6
Molecular Weight269.11 g/mol
Exact Mass268.01
IUPAC Name6-bromo-2-N-(1H-pyrazol-4-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1cc(Br)nc(NCc2cn[nH]c2)n1
InChIInChI=1S/C8H9BrN6/c9-6-1-7(10)15-8(14-6)11-2-5-3-12-13-4-5/h1,3-4H,2H2,(H,12,13)(H3,10,11,14,15)
InChIKeyCWMZXFNHLCITCN-UHFFFAOYSA-N
XLogP1.16
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-N-(1H-pyrazol-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-bromo-2-N-(1H-pyrazol-4-ylmethyl)pyrimidine-2,4-diamine (CID 116795604) is 6-bromo-2-N-(1H-pyrazol-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-bromo-2-N-(1H-pyrazol-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-bromo-2-N-(1H-pyrazol-4-ylmethyl)pyrimidine-2,4-diamine is Nc1cc(Br)nc(NCc2cn[nH]c2)n1.
What is the InChIKey of 6-bromo-2-N-(1H-pyrazol-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is CWMZXFNHLCITCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN6/c9-6-1-7(10)15-8(14-6)11-2-5-3-12-13-4-5/h1,3-4H,2H2,(H,12,13)(H3,10,11,14,15).
What are the key properties of 6-bromo-2-N-(1H-pyrazol-4-ylmethyl)pyrimidine-2,4-diamine?
6-bromo-2-N-(1H-pyrazol-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 269.11 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-N-(1H-pyrazol-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 116795604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).