2-amino-6-ethynyl-3H-quinazolin-4-one

C10H7N3O — CID 163214057

IUPAC2-amino-6-ethynyl-3H-quinazolin-4-one
SMILESC#Cc1ccc2nc(N)[nH]c(=O)c2c1
InChIInChI=1S/C10H7N3O/c1-2-6-3-4-8-7(5-6)9(14)13-10(11)12-8/h1,3-5H,(H3,11,12,13,14)
InChIKeyKGWZQOJZJOFLNV-UHFFFAOYSA-N
MW185.19 g/mol
LogP0.49
Rot. Bonds

About 2-amino-6-ethynyl-3H-quinazolin-4-one

2-amino-6-ethynyl-3H-quinazolin-4-one (PubChem CID 163214057) has the molecular formula C10H7N3O and a molecular weight of 185.19 g/mol. Its IUPAC name is 2-amino-6-ethynyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-amino-6-ethynyl-3H-quinazolin-4-one
PubChem CID163214057
Molecular FormulaC10H7N3O
Molecular Weight185.19 g/mol
Exact Mass185.06
IUPAC Name2-amino-6-ethynyl-3H-quinazolin-4-one
SMILESC#Cc1ccc2nc(N)[nH]c(=O)c2c1
InChIInChI=1S/C10H7N3O/c1-2-6-3-4-8-7(5-6)9(14)13-10(11)12-8/h1,3-5H,(H3,11,12,13,14)
InChIKeyKGWZQOJZJOFLNV-UHFFFAOYSA-N
XLogP0.49
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 50.49
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 2-amino-6-ethynyl-3H-quinazolin-4-one?
The IUPAC name of 2-amino-6-ethynyl-3H-quinazolin-4-one (CID 163214057) is 2-amino-6-ethynyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-amino-6-ethynyl-3H-quinazolin-4-one?
The canonical SMILES for 2-amino-6-ethynyl-3H-quinazolin-4-one is C#Cc1ccc2nc(N)[nH]c(=O)c2c1.
What is the InChIKey of 2-amino-6-ethynyl-3H-quinazolin-4-one?
The InChIKey is KGWZQOJZJOFLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O/c1-2-6-3-4-8-7(5-6)9(14)13-10(11)12-8/h1,3-5H,(H3,11,12,13,14).
What are the key properties of 2-amino-6-ethynyl-3H-quinazolin-4-one?
2-amino-6-ethynyl-3H-quinazolin-4-one has a molecular weight of 185.19 g/mol, XLogP of 0.49, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-ethynyl-3H-quinazolin-4-one is sourced from PubChem (CID 163214057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).