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

C22H23N3 — CID 67890159

IUPACN-[4-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine
SMILESCCCCc1ccc(C#CCCNc2ncnc3ccccc23)cc1
InChIInChI=1S/C22H23N3/c1-2-3-8-18-12-14-19(15-13-18)9-6-7-16-23-22-20-10-4-5-11-21(20)24-17-25-22/h4-5,10-15,17H,2-3,7-8,16H2,1H3,(H,23,24,25)
InChIKeyHNYQTNMMRQUICB-UHFFFAOYSA-N
MW329.45 g/mol
LogP4.83
Rot. Bonds6

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

N-[4-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine (PubChem CID 67890159) has the molecular formula C22H23N3 and a molecular weight of 329.45 g/mol. Its IUPAC name is N-[4-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine
PubChem CID67890159
Molecular FormulaC22H23N3
Molecular Weight329.45 g/mol
Exact Mass329.19
IUPAC NameN-[4-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine
SMILESCCCCc1ccc(C#CCCNc2ncnc3ccccc23)cc1
InChIInChI=1S/C22H23N3/c1-2-3-8-18-12-14-19(15-13-18)9-6-7-16-23-22-20-10-4-5-11-21(20)24-17-25-22/h4-5,10-15,17H,2-3,7-8,16H2,1H3,(H,23,24,25)
InChIKeyHNYQTNMMRQUICB-UHFFFAOYSA-N
XLogP4.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 54.83
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-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine?
The IUPAC name of N-[4-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine (CID 67890159) is N-[4-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine?
The canonical SMILES for N-[4-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine is CCCCc1ccc(C#CCCNc2ncnc3ccccc23)cc1.
What is the InChIKey of N-[4-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine?
The InChIKey is HNYQTNMMRQUICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3/c1-2-3-8-18-12-14-19(15-13-18)9-6-7-16-23-22-20-10-4-5-11-21(20)24-17-25-22/h4-5,10-15,17H,2-3,7-8,16H2,1H3,(H,23,24,25).
What are the key properties of N-[4-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine?
N-[4-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine has a molecular weight of 329.45 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine is sourced from PubChem (CID 67890159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).