2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline

C18H15N3O2 — CID 139771354

IUPAC2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline
SMILESC#Cc1ccc(N)c(-c2ncnc3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C18H15N3O2/c1-4-11-5-6-14(19)12(7-11)18-13-8-16(22-2)17(23-3)9-15(13)20-10-21-18/h1,5-10H,19H2,2-3H3
InChIKeyIMTFUGRDBOEIJW-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.88
Rot. Bonds3

About 2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline

2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline (PubChem CID 139771354) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline.

Molecular Properties

Compound Name2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline
PubChem CID139771354
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline
SMILESC#Cc1ccc(N)c(-c2ncnc3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C18H15N3O2/c1-4-11-5-6-14(19)12(7-11)18-13-8-16(22-2)17(23-3)9-15(13)20-10-21-18/h1,5-10H,19H2,2-3H3
InChIKeyIMTFUGRDBOEIJW-UHFFFAOYSA-N
XLogP2.88
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-(6,7-dimethoxyquinazolin-4-yl)pyridin-3-amine
CID 21114586
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
6,7-dimethoxy-4-methylquinazoline
CID 4319422
7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-amine
CID 169231992
6-methoxyquinazoline-4,7-diamine
CID 142061671
ethane;4-ethynyl-1,2-dimethoxybenzene
CID 91460620
4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-amine
CID 169231719
[5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid
CID 163399431
5-ethynyl-3-methoxypyridin-2-amine
CID 74890841
2-(5-ethynyl-2-methoxyphenyl)-3-methylpyridine
CID 166638972
4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline
CID 87139152
7-methoxy-6-propan-2-yloxyquinazolin-4-amine
CID 141299467

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline?
The IUPAC name of 2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline (CID 139771354) is 2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline.
What is the SMILES notation for 2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline?
The canonical SMILES for 2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline is C#Cc1ccc(N)c(-c2ncnc3cc(OC)c(OC)cc23)c1.
What is the InChIKey of 2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline?
The InChIKey is IMTFUGRDBOEIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-4-11-5-6-14(19)12(7-11)18-13-8-16(22-2)17(23-3)9-15(13)20-10-21-18/h1,5-10H,19H2,2-3H3.
What are the key properties of 2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline?
2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline has a molecular weight of 305.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline is sourced from PubChem (CID 139771354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).