4-ethynyl-N-methylpyrimidin-2-amine

C7H7N3 — CID 89485713

IUPAC4-ethynyl-N-methylpyrimidin-2-amine
SMILESC#Cc1ccnc(NC)n1
InChIInChI=1S/C7H7N3/c1-3-6-4-5-9-7(8-2)10-6/h1,4-5H,2H3,(H,8,9,10)
InChIKeyWCZIJYGSKQNRRG-UHFFFAOYSA-N
MW133.15 g/mol
LogP0.50
Rot. Bonds1

About 4-ethynyl-N-methylpyrimidin-2-amine

4-ethynyl-N-methylpyrimidin-2-amine (PubChem CID 89485713) has the molecular formula C7H7N3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 4-ethynyl-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-ethynyl-N-methylpyrimidin-2-amine
PubChem CID89485713
Molecular FormulaC7H7N3
Molecular Weight133.15 g/mol
Exact Mass133.06
IUPAC Name4-ethynyl-N-methylpyrimidin-2-amine
SMILESC#Cc1ccnc(NC)n1
InChIInChI=1S/C7H7N3/c1-3-6-4-5-9-7(8-2)10-6/h1,4-5H,2H3,(H,8,9,10)
InChIKeyWCZIJYGSKQNRRG-UHFFFAOYSA-N
XLogP0.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-ethynyl-N-methylpyrimidin-2-amine?
The IUPAC name of 4-ethynyl-N-methylpyrimidin-2-amine (CID 89485713) is 4-ethynyl-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-ethynyl-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-ethynyl-N-methylpyrimidin-2-amine is C#Cc1ccnc(NC)n1.
What is the InChIKey of 4-ethynyl-N-methylpyrimidin-2-amine?
The InChIKey is WCZIJYGSKQNRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3/c1-3-6-4-5-9-7(8-2)10-6/h1,4-5H,2H3,(H,8,9,10).
What are the key properties of 4-ethynyl-N-methylpyrimidin-2-amine?
4-ethynyl-N-methylpyrimidin-2-amine has a molecular weight of 133.15 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N-methylpyrimidin-2-amine is sourced from PubChem (CID 89485713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).