4-(3-ethynylanilino)quinazoline-6,7-diol

C16H11N3O2 — CID 135610917

IUPAC4-(3-ethynylanilino)quinazoline-6,7-diol
SMILESC#Cc1cccc(Nc2ncnc3cc(O)c(O)cc23)c1
InChIInChI=1S/C16H11N3O2/c1-2-10-4-3-5-11(6-10)19-16-12-7-14(20)15(21)8-13(12)17-9-18-16/h1,3-9,20-21H,(H,17,18,19)
InChIKeyCXKGQADVJHFOTJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.77
Rot. Bonds2

About 4-(3-ethynylanilino)quinazoline-6,7-diol

4-(3-ethynylanilino)quinazoline-6,7-diol (PubChem CID 135610917) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(3-ethynylanilino)quinazoline-6,7-diol.

Molecular Properties

Compound Name4-(3-ethynylanilino)quinazoline-6,7-diol
PubChem CID135610917
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name4-(3-ethynylanilino)quinazoline-6,7-diol
SMILESC#Cc1cccc(Nc2ncnc3cc(O)c(O)cc23)c1
InChIInChI=1S/C16H11N3O2/c1-2-10-4-3-5-11(6-10)19-16-12-7-14(20)15(21)8-13(12)17-9-18-16/h1,3-9,20-21H,(H,17,18,19)
InChIKeyCXKGQADVJHFOTJ-UHFFFAOYSA-N
XLogP2.77
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-ethoxy-4-(3-ethynylanilino)quinazolin-6-ol
CID 134817524
4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol
CID 159447068
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
4-(3-ethynylanilino)-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-6-ol
CID 123639969
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)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
CID 18925061
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
N-(3-ethynylphenyl)-1-methylimidazo[4,5-g]quinazolin-8-amine
CID 15549232
2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate
CID 153457534
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine
CID 23225844

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynylanilino)quinazoline-6,7-diol?
The IUPAC name of 4-(3-ethynylanilino)quinazoline-6,7-diol (CID 135610917) is 4-(3-ethynylanilino)quinazoline-6,7-diol.
What is the SMILES notation for 4-(3-ethynylanilino)quinazoline-6,7-diol?
The canonical SMILES for 4-(3-ethynylanilino)quinazoline-6,7-diol is C#Cc1cccc(Nc2ncnc3cc(O)c(O)cc23)c1.
What is the InChIKey of 4-(3-ethynylanilino)quinazoline-6,7-diol?
The InChIKey is CXKGQADVJHFOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c1-2-10-4-3-5-11(6-10)19-16-12-7-14(20)15(21)8-13(12)17-9-18-16/h1,3-9,20-21H,(H,17,18,19).
What are the key properties of 4-(3-ethynylanilino)quinazoline-6,7-diol?
4-(3-ethynylanilino)quinazoline-6,7-diol has a molecular weight of 277.28 g/mol, XLogP of 2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynylanilino)quinazoline-6,7-diol is sourced from PubChem (CID 135610917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).