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

C18H13Cl2N3 — CID 67890201

IUPACN-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
SMILESClc1cccc(C#CCCNc2ncnc3ccccc23)c1Cl
InChIInChI=1S/C18H13Cl2N3/c19-15-9-5-7-13(17(15)20)6-3-4-11-21-18-14-8-1-2-10-16(14)22-12-23-18/h1-2,5,7-10,12H,4,11H2,(H,21,22,23)
InChIKeyOILBQRGECSQEPH-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.79
Rot. Bonds3

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

N-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine (PubChem CID 67890201) has the molecular formula C18H13Cl2N3 and a molecular weight of 342.23 g/mol. Its IUPAC name is N-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
PubChem CID67890201
Molecular FormulaC18H13Cl2N3
Molecular Weight342.23 g/mol
Exact Mass341.05
IUPAC NameN-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
SMILESClc1cccc(C#CCCNc2ncnc3ccccc23)c1Cl
InChIInChI=1S/C18H13Cl2N3/c19-15-9-5-7-13(17(15)20)6-3-4-11-21-18-14-8-1-2-10-16(14)22-12-23-18/h1-2,5,7-10,12H,4,11H2,(H,21,22,23)
InChIKeyOILBQRGECSQEPH-UHFFFAOYSA-N
XLogP4.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
CID 67890203
N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine
CID 67890166
N-[2-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]acetamide
CID 67890192
N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine
CID 67604240
N-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine
CID 67601884
N-[4-(4-trimethylsilylphenyl)but-3-ynyl]quinazolin-4-amine
CID 67890163
[3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol
CID 67604958
N-[4-[4-(dimethylamino)phenyl]but-3-ynyl]quinazolin-4-amine
CID 67890191
N-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine
CID 67604435
N-[4-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine
CID 67890159
N-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine
CID 146918873
2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile
CID 67610155

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine?
The IUPAC name of N-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine (CID 67890201) is N-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine?
The canonical SMILES for N-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine is Clc1cccc(C#CCCNc2ncnc3ccccc23)c1Cl.
What is the InChIKey of N-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine?
The InChIKey is OILBQRGECSQEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3/c19-15-9-5-7-13(17(15)20)6-3-4-11-21-18-14-8-1-2-10-16(14)22-12-23-18/h1-2,5,7-10,12H,4,11H2,(H,21,22,23).
What are the key properties of N-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine?
N-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine has a molecular weight of 342.23 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine is sourced from PubChem (CID 67890201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).