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

C21H21N3O — CID 67601884

IUPACN-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine
SMILESCC(C)Oc1ccccc1C#CCCNc1ncnc2ccccc12
InChIInChI=1S/C21H21N3O/c1-16(2)25-20-13-6-3-9-17(20)10-7-8-14-22-21-18-11-4-5-12-19(18)23-15-24-21/h3-6,9,11-13,15-16H,8,14H2,1-2H3,(H,22,23,24)
InChIKeyOAAFVTQSRAIQFV-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.27
Rot. Bonds5

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

N-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine (PubChem CID 67601884) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine
PubChem CID67601884
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC NameN-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine
SMILESCC(C)Oc1ccccc1C#CCCNc1ncnc2ccccc12
InChIInChI=1S/C21H21N3O/c1-16(2)25-20-13-6-3-9-17(20)10-7-8-14-22-21-18-11-4-5-12-19(18)23-15-24-21/h3-6,9,11-13,15-16H,8,14H2,1-2H3,(H,22,23,24)
InChIKeyOAAFVTQSRAIQFV-UHFFFAOYSA-N
XLogP4.27
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.27
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-methoxyphenyl)but-3-ynyl]quinazolin-4-amine
CID 67890166
N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine
CID 67604240
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-(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-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine
CID 146918873
N-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine
CID 67890762
N-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
CID 67890203
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine?
The IUPAC name of N-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine (CID 67601884) is N-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine?
The canonical SMILES for N-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine is CC(C)Oc1ccccc1C#CCCNc1ncnc2ccccc12.
What is the InChIKey of N-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine?
The InChIKey is OAAFVTQSRAIQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-16(2)25-20-13-6-3-9-17(20)10-7-8-14-22-21-18-11-4-5-12-19(18)23-15-24-21/h3-6,9,11-13,15-16H,8,14H2,1-2H3,(H,22,23,24).
What are the key properties of N-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine?
N-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine has a molecular weight of 331.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine is sourced from PubChem (CID 67601884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).