methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride

C18H14ClN3O2 — CID 18925071

IUPACmethyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3ccc(C(=O)OC)cc23)c1.Cl
InChIInChI=1S/C18H13N3O2.ClH/c1-3-12-5-4-6-14(9-12)21-17-15-10-13(18(22)23-2)7-8-16(15)19-11-20-17;/h1,4-11H,2H3,(H,19,20,21);1H
InChIKeyIDHHMNQZABWRON-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.56
Rot. Bonds3

About methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride

methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride (PubChem CID 18925071) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
PubChem CID18925071
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Namemethyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3ccc(C(=O)OC)cc23)c1.Cl
InChIInChI=1S/C18H13N3O2.ClH/c1-3-12-5-4-6-14(9-12)21-17-15-10-13(18(22)23-2)7-8-16(15)19-11-20-17;/h1,4-11H,2H3,(H,19,20,21);1H
InChIKeyIDHHMNQZABWRON-UHFFFAOYSA-N
XLogP3.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.56
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

methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
CID 18925025
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate
CID 142773010
methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate
CID 110434578
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
CID 44600757
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
CID 22460869
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid
CID 175292977

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride?
The IUPAC name of methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride (CID 18925071) is methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride is C#Cc1cccc(Nc2ncnc3ccc(C(=O)OC)cc23)c1.Cl.
What is the InChIKey of methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride?
The InChIKey is IDHHMNQZABWRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2.ClH/c1-3-12-5-4-6-14(9-12)21-17-15-10-13(18(22)23-2)7-8-16(15)19-11-20-17;/h1,4-11H,2H3,(H,19,20,21);1H.
What are the key properties of methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride?
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride has a molecular weight of 339.78 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride is sourced from PubChem (CID 18925071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).