5-bromo-N-prop-2-ynyl-2,6-di(pyrazol-1-yl)pyrimidin-4-amine

C13H10BrN7 — CID 53467833

IUPAC5-bromo-N-prop-2-ynyl-2,6-di(pyrazol-1-yl)pyrimidin-4-amine
SMILESC#CCNc1nc(-n2cccn2)nc(-n2cccn2)c1Br
InChIInChI=1S/C13H10BrN7/c1-2-5-15-11-10(14)12(20-8-3-6-16-20)19-13(18-11)21-9-4-7-17-21/h1,3-4,6-9H,5H2,(H,15,18,19)
InChIKeyLMUZTWSXZHWSFF-UHFFFAOYSA-N
MW344.18 g/mol
LogP1.66
Rot. Bonds4

About 5-bromo-N-prop-2-ynyl-2,6-di(pyrazol-1-yl)pyrimidin-4-amine

5-bromo-N-prop-2-ynyl-2,6-di(pyrazol-1-yl)pyrimidin-4-amine (PubChem CID 53467833) has the molecular formula C13H10BrN7 and a molecular weight of 344.18 g/mol. Its IUPAC name is 5-bromo-N-prop-2-ynyl-2,6-di(pyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-prop-2-ynyl-2,6-di(pyrazol-1-yl)pyrimidin-4-amine
PubChem CID53467833
Molecular FormulaC13H10BrN7
Molecular Weight344.18 g/mol
Exact Mass343.02
IUPAC Name5-bromo-N-prop-2-ynyl-2,6-di(pyrazol-1-yl)pyrimidin-4-amine
SMILESC#CCNc1nc(-n2cccn2)nc(-n2cccn2)c1Br
InChIInChI=1S/C13H10BrN7/c1-2-5-15-11-10(14)12(20-8-3-6-16-20)19-13(18-11)21-9-4-7-17-21/h1,3-4,6-9H,5H2,(H,15,18,19)
InChIKeyLMUZTWSXZHWSFF-UHFFFAOYSA-N
XLogP1.66
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-N-prop-2-ynyl-2,6-di(pyrazol-1-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-prop-2-ynyl-2,6-di(pyrazol-1-yl)pyrimidin-4-amine (CID 53467833) is 5-bromo-N-prop-2-ynyl-2,6-di(pyrazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-prop-2-ynyl-2,6-di(pyrazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-prop-2-ynyl-2,6-di(pyrazol-1-yl)pyrimidin-4-amine is C#CCNc1nc(-n2cccn2)nc(-n2cccn2)c1Br.
What is the InChIKey of 5-bromo-N-prop-2-ynyl-2,6-di(pyrazol-1-yl)pyrimidin-4-amine?
The InChIKey is LMUZTWSXZHWSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN7/c1-2-5-15-11-10(14)12(20-8-3-6-16-20)19-13(18-11)21-9-4-7-17-21/h1,3-4,6-9H,5H2,(H,15,18,19).
What are the key properties of 5-bromo-N-prop-2-ynyl-2,6-di(pyrazol-1-yl)pyrimidin-4-amine?
5-bromo-N-prop-2-ynyl-2,6-di(pyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 344.18 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-prop-2-ynyl-2,6-di(pyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 53467833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).