5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine

C10H9BrN6 — CID 53467622

IUPAC5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine
SMILESC#CCNc1nc(-n2cccn2)nc(N)c1Br
InChIInChI=1S/C10H9BrN6/c1-2-4-13-9-7(11)8(12)15-10(16-9)17-6-3-5-14-17/h1,3,5-6H,4H2,(H3,12,13,15,16)
InChIKeyITLQEXOXXCMTMR-UHFFFAOYSA-N
MW293.13 g/mol
LogP1.05
Rot. Bonds3

About 5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine

5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine (PubChem CID 53467622) has the molecular formula C10H9BrN6 and a molecular weight of 293.13 g/mol. Its IUPAC name is 5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine
PubChem CID53467622
Molecular FormulaC10H9BrN6
Molecular Weight293.13 g/mol
Exact Mass292.01
IUPAC Name5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine
SMILESC#CCNc1nc(-n2cccn2)nc(N)c1Br
InChIInChI=1S/C10H9BrN6/c1-2-4-13-9-7(11)8(12)15-10(16-9)17-6-3-5-14-17/h1,3,5-6H,4H2,(H3,12,13,15,16)
InChIKeyITLQEXOXXCMTMR-UHFFFAOYSA-N
XLogP1.05
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.13
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine (CID 53467622) is 5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine is C#CCNc1nc(-n2cccn2)nc(N)c1Br.
What is the InChIKey of 5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine?
The InChIKey is ITLQEXOXXCMTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN6/c1-2-4-13-9-7(11)8(12)15-10(16-9)17-6-3-5-14-17/h1,3,5-6H,4H2,(H3,12,13,15,16).
What are the key properties of 5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine?
5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine has a molecular weight of 293.13 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 53467622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).