N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]-8-(trifluoromethyl)quinazolin-4-amine

C21H18F3N3O — CID 67890322

IUPACN-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]-8-(trifluoromethyl)quinazolin-4-amine
SMILESCOCc1ccccc1C#CCCNc1ncnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H18F3N3O/c1-28-13-16-9-3-2-7-15(16)8-4-5-12-25-20-17-10-6-11-18(21(22,23)24)19(17)26-14-27-20/h2-3,6-7,9-11,14H,5,12-13H2,1H3,(H,25,26,27)
InChIKeyMSKMSJSTGCHMNU-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.65
Rot. Bonds5

About N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]-8-(trifluoromethyl)quinazolin-4-amine

N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]-8-(trifluoromethyl)quinazolin-4-amine (PubChem CID 67890322) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]-8-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]-8-(trifluoromethyl)quinazolin-4-amine
PubChem CID67890322
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC NameN-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]-8-(trifluoromethyl)quinazolin-4-amine
SMILESCOCc1ccccc1C#CCCNc1ncnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H18F3N3O/c1-28-13-16-9-3-2-7-15(16)8-4-5-12-25-20-17-10-6-11-18(21(22,23)24)19(17)26-14-27-20/h2-3,6-7,9-11,14H,5,12-13H2,1H3,(H,25,26,27)
InChIKeyMSKMSJSTGCHMNU-UHFFFAOYSA-N
XLogP4.65
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.65
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-(2-methoxyethyl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 3235465
4-[2-(4,6-Dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline
CID 4682162
N-[(1R)-1-phenyl-2-phenylmethoxyethyl]quinazolin-4-amine
CID 95981456
6-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]quinazolin-4-amine
CID 155925715
8-[1-[[4-(4-Fluorophenyl)piperidin-4-yl]methoxy]ethyl]-6-methylquinazoline
CID 25168392
[5-[4-(Cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methanol
CID 57613406
(5,8-Difluoroquinazolin-4-yl)-[2-(4-methoxy-3-methylphenyl)-ethyl]-amine
CID 59222937
5,6,8-trifluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine
CID 59222949
5,8-difluoro-N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]quinazolin-4-amine
CID 59223002
5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine
CID 59223015
5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine
CID 59223020
5,8-difluoro-N-[2-(4-methoxy-2-methylphenyl)ethyl]quinazolin-4-amine
CID 59223029

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]-8-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]-8-(trifluoromethyl)quinazolin-4-amine (CID 67890322) is N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]-8-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]-8-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]-8-(trifluoromethyl)quinazolin-4-amine is COCc1ccccc1C#CCCNc1ncnc2c(C(F)(F)F)cccc12.
What is the InChIKey of N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]-8-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is MSKMSJSTGCHMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c1-28-13-16-9-3-2-7-15(16)8-4-5-12-25-20-17-10-6-11-18(21(22,23)24)19(17)26-14-27-20/h2-3,6-7,9-11,14H,5,12-13H2,1H3,(H,25,26,27).
What are the key properties of N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]-8-(trifluoromethyl)quinazolin-4-amine?
N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]-8-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 385.39 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]-8-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 67890322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).