N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride

C17H14ClN3O — CID 18925055

IUPACN-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3ccc(OC)cc23)c1.Cl
InChIInChI=1S/C17H13N3O.ClH/c1-3-12-5-4-6-13(9-12)20-17-15-10-14(21-2)7-8-16(15)18-11-19-17;/h1,4-11H,2H3,(H,18,19,20);1H
InChIKeyHMKJWRGRNHPARW-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.79
Rot. Bonds3

About N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride

N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride (PubChem CID 18925055) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
PubChem CID18925055
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC NameN-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3ccc(OC)cc23)c1.Cl
InChIInChI=1S/C17H13N3O.ClH/c1-3-12-5-4-6-13(9-12)20-17-15-10-14(21-2)7-8-16(15)18-11-19-17;/h1,4-11H,2H3,(H,18,19,20);1H
InChIKeyHMKJWRGRNHPARW-UHFFFAOYSA-N
XLogP3.79
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid
CID 175292977
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
3-[4-(3-ethynylanilino)quinazolin-6-yl]oxy-N-hydroxypropanamide
CID 24945016
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851
N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
CID 22460869
N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 18383036
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
6-bromo-N-(3-methoxyphenyl)quinazolin-4-amine
CID 709498
6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine
CID 143645591
methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
CID 18925025
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride?
The IUPAC name of N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride (CID 18925055) is N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride.
What is the SMILES notation for N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride?
The canonical SMILES for N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride is C#Cc1cccc(Nc2ncnc3ccc(OC)cc23)c1.Cl.
What is the InChIKey of N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride?
The InChIKey is HMKJWRGRNHPARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O.ClH/c1-3-12-5-4-6-13(9-12)20-17-15-10-14(21-2)7-8-16(15)18-11-19-17;/h1,4-11H,2H3,(H,18,19,20);1H.
What are the key properties of N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride?
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride has a molecular weight of 311.77 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 18925055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).