N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine

C19H17N3O — CID 67890166

IUPACN-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine
SMILESCOc1ccccc1C#CCCNc1ncnc2ccccc12
InChIInChI=1S/C19H17N3O/c1-23-18-12-5-2-8-15(18)9-6-7-13-20-19-16-10-3-4-11-17(16)21-14-22-19/h2-5,8,10-12,14H,7,13H2,1H3,(H,20,21,22)
InChIKeyAEDKJAOWMLGSFH-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.49
Rot. Bonds4

About N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine

N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine (PubChem CID 67890166) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine
PubChem CID67890166
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC NameN-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine
SMILESCOc1ccccc1C#CCCNc1ncnc2ccccc12
InChIInChI=1S/C19H17N3O/c1-23-18-12-5-2-8-15(18)9-6-7-13-20-19-16-10-3-4-11-17(16)21-14-22-19/h2-5,8,10-12,14H,7,13H2,1H3,(H,20,21,22)
InChIKeyAEDKJAOWMLGSFH-UHFFFAOYSA-N
XLogP3.49
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine
CID 67601884
N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine
CID 67604240
N-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine
CID 67890762
N-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
CID 67890201
N-[2-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]acetamide
CID 67890192
N-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
CID 67890203
N-[4-(4-trimethylsilylphenyl)but-3-ynyl]quinazolin-4-amine
CID 67890163
N-[4-[4-(dimethylamino)phenyl]but-3-ynyl]quinazolin-4-amine
CID 67890191
2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile
CID 67610155
N-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-amine
CID 701177
N-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine
CID 146918873
[3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol
CID 67604958

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine?
The IUPAC name of N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine (CID 67890166) is N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine?
The canonical SMILES for N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine is COc1ccccc1C#CCCNc1ncnc2ccccc12.
What is the InChIKey of N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine?
The InChIKey is AEDKJAOWMLGSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c1-23-18-12-5-2-8-15(18)9-6-7-13-20-19-16-10-3-4-11-17(16)21-14-22-19/h2-5,8,10-12,14H,7,13H2,1H3,(H,20,21,22).
What are the key properties of N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine?
N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine has a molecular weight of 303.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine is sourced from PubChem (CID 67890166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).