4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride

C28H25Cl2N5O4 — CID 162132329

IUPAC4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1.COc1cc2ncnc(Cl)c2cc1OC.Cl
InChIInChI=1S/C18H15N3O2.C10H9ClN2O2.ClH/c1-4-12-6-5-7-13(8-12)21-18-14-9-16(22-2)17(23-3)10-15(14)19-11-20-18;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11;/h1,5-11H,2-3H3,(H,19,20,21);3-5H,1-2H3;1H
InChIKeyZIVBXOKNNJLMBX-UHFFFAOYSA-N
MW566.45 g/mol
LogP6.09
Rot. Bonds6

About 4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride

4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride (PubChem CID 162132329) has the molecular formula C28H25Cl2N5O4 and a molecular weight of 566.45 g/mol. Its IUPAC name is 4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
PubChem CID162132329
Molecular FormulaC28H25Cl2N5O4
Molecular Weight566.45 g/mol
Exact Mass565.13
IUPAC Name4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1.COc1cc2ncnc(Cl)c2cc1OC.Cl
InChIInChI=1S/C18H15N3O2.C10H9ClN2O2.ClH/c1-4-12-6-5-7-13(8-12)21-18-14-9-16(22-2)17(23-3)10-15(14)19-11-20-18;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11;/h1,5-11H,2-3H3,(H,19,20,21);3-5H,1-2H3;1H
InChIKeyZIVBXOKNNJLMBX-UHFFFAOYSA-N
XLogP6.09
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.45
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride
CID 158470412
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine
CID 154677809
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
O-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]hydroxylamine
CID 155055619
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 157286240
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
CID 22460869

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride?
The IUPAC name of 4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride (CID 162132329) is 4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride.
What is the SMILES notation for 4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride?
The canonical SMILES for 4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride is C#Cc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1.COc1cc2ncnc(Cl)c2cc1OC.Cl.
What is the InChIKey of 4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride?
The InChIKey is ZIVBXOKNNJLMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2.C10H9ClN2O2.ClH/c1-4-12-6-5-7-13(8-12)21-18-14-9-16(22-2)17(23-3)10-15(14)19-11-20-18;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11;/h1,5-11H,2-3H3,(H,19,20,21);3-5H,1-2H3;1H.
What are the key properties of 4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride?
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride has a molecular weight of 566.45 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 162132329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).