N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride

C17H12ClN3O2 — CID 18925061

IUPACN-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc4c(cc23)OCO4)c1.Cl
InChIInChI=1S/C17H11N3O2.ClH/c1-2-11-4-3-5-12(6-11)20-17-13-7-15-16(22-10-21-15)8-14(13)18-9-19-17;/h1,3-9H,10H2,(H,18,19,20);1H
InChIKeyWMJUQSKPKWEBOC-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.51
Rot. Bonds2

About N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride

N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride (PubChem CID 18925061) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
PubChem CID18925061
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC NameN-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc4c(cc23)OCO4)c1.Cl
InChIInChI=1S/C17H11N3O2.ClH/c1-2-11-4-3-5-12(6-11)20-17-13-7-15-16(22-10-21-15)8-14(13)18-9-19-17;/h1,3-9H,10H2,(H,18,19,20);1H
InChIKeyWMJUQSKPKWEBOC-UHFFFAOYSA-N
XLogP3.51
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,6,7,7-tetradeuterio-N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 73053620
N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine
CID 23225844
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
CID 22460869
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
4-([1,3]dioxolo[4,5-g]quinazolin-8-ylamino)phenol
CID 19963156
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
N-(3-ethynylphenyl)-1-methylimidazo[4,5-g]quinazolin-8-amine
CID 15549232
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride
CID 18925082

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride?
The IUPAC name of N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride (CID 18925061) is N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride.
What is the SMILES notation for N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride?
The canonical SMILES for N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride is C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCO4)c1.Cl.
What is the InChIKey of N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride?
The InChIKey is WMJUQSKPKWEBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2.ClH/c1-2-11-4-3-5-12(6-11)20-17-13-7-15-16(22-10-21-15)8-14(13)18-9-19-17;/h1,3-9H,10H2,(H,18,19,20);1H.
What are the key properties of N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride?
N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride has a molecular weight of 325.76 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride is sourced from PubChem (CID 18925061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).