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

C18H13Cl2N3 — CID 67890203

IUPACN-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
SMILESClc1ccc(C#CCCNc2ncnc3ccccc23)cc1Cl
InChIInChI=1S/C18H13Cl2N3/c19-15-9-8-13(11-16(15)20)5-3-4-10-21-18-14-6-1-2-7-17(14)22-12-23-18/h1-2,6-9,11-12H,4,10H2,(H,21,22,23)
InChIKeyZROASYGUFLRFND-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.79
Rot. Bonds3

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

N-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine (PubChem CID 67890203) has the molecular formula C18H13Cl2N3 and a molecular weight of 342.23 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
PubChem CID67890203
Molecular FormulaC18H13Cl2N3
Molecular Weight342.23 g/mol
Exact Mass341.05
IUPAC NameN-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
SMILESClc1ccc(C#CCCNc2ncnc3ccccc23)cc1Cl
InChIInChI=1S/C18H13Cl2N3/c19-15-9-8-13(11-16(15)20)5-3-4-10-21-18-14-6-1-2-7-17(14)22-12-23-18/h1-2,6-9,11-12H,4,10H2,(H,21,22,23)
InChIKeyZROASYGUFLRFND-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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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine?
The IUPAC name of N-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine (CID 67890203) is N-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine is Clc1ccc(C#CCCNc2ncnc3ccccc23)cc1Cl.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine?
The InChIKey is ZROASYGUFLRFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3/c19-15-9-8-13(11-16(15)20)5-3-4-10-21-18-14-6-1-2-7-17(14)22-12-23-18/h1-2,6-9,11-12H,4,10H2,(H,21,22,23).
What are the key properties of N-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine?
N-[4-(3,4-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-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine is sourced from PubChem (CID 67890203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).