6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine

C13H13N5 — CID 118582235

IUPAC6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine
SMILESCC(C)c1ncnc(N)c1C#Cc1cnccn1
InChIInChI=1S/C13H13N5/c1-9(2)12-11(13(14)18-8-17-12)4-3-10-7-15-5-6-16-10/h5-9H,1-2H3,(H2,14,17,18)
InChIKeyZHDAUDLEJXAPEJ-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.37
Rot. Bonds1

About 6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine

6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine (PubChem CID 118582235) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine
PubChem CID118582235
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine
SMILESCC(C)c1ncnc(N)c1C#Cc1cnccn1
InChIInChI=1S/C13H13N5/c1-9(2)12-11(13(14)18-8-17-12)4-3-10-7-15-5-6-16-10/h5-9H,1-2H3,(H2,14,17,18)
InChIKeyZHDAUDLEJXAPEJ-UHFFFAOYSA-N
XLogP1.37
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine?
The IUPAC name of 6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine (CID 118582235) is 6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine.
What is the SMILES notation for 6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine?
The canonical SMILES for 6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine is CC(C)c1ncnc(N)c1C#Cc1cnccn1.
What is the InChIKey of 6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine?
The InChIKey is ZHDAUDLEJXAPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c1-9(2)12-11(13(14)18-8-17-12)4-3-10-7-15-5-6-16-10/h5-9H,1-2H3,(H2,14,17,18).
What are the key properties of 6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine?
6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine has a molecular weight of 239.28 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine is sourced from PubChem (CID 118582235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).