4-ethynyl-1H-pyrimidin-4-amine

C6H7N3 — CID 154500511

IUPAC4-ethynyl-1H-pyrimidin-4-amine
SMILESC#CC1(N)C=CNC=N1
InChIInChI=1S/C6H7N3/c1-2-6(7)3-4-8-5-9-6/h1,3-5H,7H2,(H,8,9)
InChIKeyDHQLDRNNGQZVTO-UHFFFAOYSA-N
MW121.14 g/mol
LogP-0.58
Rot. Bonds

About 4-ethynyl-1H-pyrimidin-4-amine

4-ethynyl-1H-pyrimidin-4-amine (PubChem CID 154500511) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 4-ethynyl-1H-pyrimidin-4-amine.

Molecular Properties

Compound Name4-ethynyl-1H-pyrimidin-4-amine
PubChem CID154500511
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Name4-ethynyl-1H-pyrimidin-4-amine
SMILESC#CC1(N)C=CNC=N1
InChIInChI=1S/C6H7N3/c1-2-6(7)3-4-8-5-9-6/h1,3-5H,7H2,(H,8,9)
InChIKeyDHQLDRNNGQZVTO-UHFFFAOYSA-N
XLogP-0.58
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
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-1H-pyrimidin-4-amine?
The IUPAC name of 4-ethynyl-1H-pyrimidin-4-amine (CID 154500511) is 4-ethynyl-1H-pyrimidin-4-amine.
What is the SMILES notation for 4-ethynyl-1H-pyrimidin-4-amine?
The canonical SMILES for 4-ethynyl-1H-pyrimidin-4-amine is C#CC1(N)C=CNC=N1.
What is the InChIKey of 4-ethynyl-1H-pyrimidin-4-amine?
The InChIKey is DHQLDRNNGQZVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3/c1-2-6(7)3-4-8-5-9-6/h1,3-5H,7H2,(H,8,9).
What are the key properties of 4-ethynyl-1H-pyrimidin-4-amine?
4-ethynyl-1H-pyrimidin-4-amine has a molecular weight of 121.14 g/mol, XLogP of -0.58, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1H-pyrimidin-4-amine is sourced from PubChem (CID 154500511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).