N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine

C18H15N3O2 — CID 150674424

IUPACN-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine
SMILESC#Cc1cccc(Nc2ncc3cc(OC)c(OC)cc3n2)c1
InChIInChI=1S/C18H15N3O2/c1-4-12-6-5-7-14(8-12)20-18-19-11-13-9-16(22-2)17(23-3)10-15(13)21-18/h1,5-11H,2-3H3,(H,19,20,21)
InChIKeyJGOJFBMOFZNWBA-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.37
Rot. Bonds4

About N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine

N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine (PubChem CID 150674424) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine
PubChem CID150674424
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC NameN-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine
SMILESC#Cc1cccc(Nc2ncc3cc(OC)c(OC)cc3n2)c1
InChIInChI=1S/C18H15N3O2/c1-4-12-6-5-7-14(8-12)20-18-19-11-13-9-16(22-2)17(23-3)10-15(13)21-18/h1,5-11H,2-3H3,(H,19,20,21)
InChIKeyJGOJFBMOFZNWBA-UHFFFAOYSA-N
XLogP3.37
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.37
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 N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine?
The IUPAC name of N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine (CID 150674424) is N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine?
The canonical SMILES for N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine is C#Cc1cccc(Nc2ncc3cc(OC)c(OC)cc3n2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine?
The InChIKey is JGOJFBMOFZNWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-4-12-6-5-7-14(8-12)20-18-19-11-13-9-16(22-2)17(23-3)10-15(13)21-18/h1,5-11H,2-3H3,(H,19,20,21).
What are the key properties of N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine?
N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine has a molecular weight of 305.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine is sourced from PubChem (CID 150674424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).