3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol

C17H13N3O2 — CID 143913385

IUPAC3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol
SMILESC#Cc1cc(OC)c2nc(Nc3cccc(O)c3)ncc2c1
InChIInChI=1S/C17H13N3O2/c1-3-11-7-12-10-18-17(20-16(12)15(8-11)22-2)19-13-5-4-6-14(21)9-13/h1,4-10,21H,2H3,(H,18,19,20)
InChIKeyLMEITINCXNHLKX-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.07
Rot. Bonds3

About 3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol

3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol (PubChem CID 143913385) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol.

Molecular Properties

Compound Name3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol
PubChem CID143913385
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol
SMILESC#Cc1cc(OC)c2nc(Nc3cccc(O)c3)ncc2c1
InChIInChI=1S/C17H13N3O2/c1-3-11-7-12-10-18-17(20-16(12)15(8-11)22-2)19-13-5-4-6-14(21)9-13/h1,4-10,21H,2H3,(H,18,19,20)
InChIKeyLMEITINCXNHLKX-UHFFFAOYSA-N
XLogP3.07
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-anilino-8-methoxyquinazolin-6-yl)-2-methylbut-3-yn-2-ol
CID 141216293
N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine
CID 150674424
2-(3-ethynylanilino)quinazolin-6-ol
CID 87551499
6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 59325501
4-(3-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328853
6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 59325261
6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine
CID 59325284
3-(2-methoxyanilino)phenol
CID 82537348
4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol
CID 70864156
2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 59325377
3-[[5-(4-methylphenyl)pyrimidin-2-yl]amino]phenol
CID 58542289
3-[[4-methyl-6-[3-(methylamino)anilino]-1,3,5-triazin-2-yl]amino]phenol
CID 123576120

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol?
The IUPAC name of 3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol (CID 143913385) is 3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol.
What is the SMILES notation for 3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol?
The canonical SMILES for 3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol is C#Cc1cc(OC)c2nc(Nc3cccc(O)c3)ncc2c1.
What is the InChIKey of 3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol?
The InChIKey is LMEITINCXNHLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-3-11-7-12-10-18-17(20-16(12)15(8-11)22-2)19-13-5-4-6-14(21)9-13/h1,4-10,21H,2H3,(H,18,19,20).
What are the key properties of 3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol?
3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol has a molecular weight of 291.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol is sourced from PubChem (CID 143913385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).