N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine

C21H17ClF3N3O — CID 67599235

IUPACN-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine
SMILESCOc1cccc2c(NC(C)CC#Cc3ccc(Cl)cc3C(F)(F)F)ncnc12
InChIInChI=1S/C21H17ClF3N3O/c1-13(5-3-6-14-9-10-15(22)11-17(14)21(23,24)25)28-20-16-7-4-8-18(29-2)19(16)26-12-27-20/h4,7-13H,5H2,1-2H3,(H,26,27,28)
InChIKeyCXOVQLHKQSYUEH-UHFFFAOYSA-N
MW419.83 g/mol
LogP5.55
Rot. Bonds4

About N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine

N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine (PubChem CID 67599235) has the molecular formula C21H17ClF3N3O and a molecular weight of 419.83 g/mol. Its IUPAC name is N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine
PubChem CID67599235
Molecular FormulaC21H17ClF3N3O
Molecular Weight419.83 g/mol
Exact Mass419.10
IUPAC NameN-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine
SMILESCOc1cccc2c(NC(C)CC#Cc3ccc(Cl)cc3C(F)(F)F)ncnc12
InChIInChI=1S/C21H17ClF3N3O/c1-13(5-3-6-14-9-10-15(22)11-17(14)21(23,24)25)28-20-16-7-4-8-18(29-2)19(16)26-12-27-20/h4,7-13H,5H2,1-2H3,(H,26,27,28)
InChIKeyCXOVQLHKQSYUEH-UHFFFAOYSA-N
XLogP5.55
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.83
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine?
The IUPAC name of N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine (CID 67599235) is N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine.
What is the SMILES notation for N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine?
The canonical SMILES for N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine is COc1cccc2c(NC(C)CC#Cc3ccc(Cl)cc3C(F)(F)F)ncnc12.
What is the InChIKey of N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine?
The InChIKey is CXOVQLHKQSYUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O/c1-13(5-3-6-14-9-10-15(22)11-17(14)21(23,24)25)28-20-16-7-4-8-18(29-2)19(16)26-12-27-20/h4,7-13H,5H2,1-2H3,(H,26,27,28).
What are the key properties of N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine?
N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine has a molecular weight of 419.83 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine is sourced from PubChem (CID 67599235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).