6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine

C20H13ClF5N3 — CID 146000986

IUPAC6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine
SMILESFc1ccc(NC2=NC(C#CC3CC3)(C(F)(F)F)c3cc(Cl)ccc3N2)cc1F
InChIInChI=1S/C20H13ClF5N3/c21-12-3-6-17-14(9-12)19(20(24,25)26,8-7-11-1-2-11)29-18(28-17)27-13-4-5-15(22)16(23)10-13/h3-6,9-11H,1-2H2,(H2,27,28,29)
InChIKeyLXRNMUXZZZUZFM-UHFFFAOYSA-N
MW425.79 g/mol
LogP5.68
Rot. Bonds1

About 6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine

6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine (PubChem CID 146000986) has the molecular formula C20H13ClF5N3 and a molecular weight of 425.79 g/mol. Its IUPAC name is 6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine.

Molecular Properties

Compound Name6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine
PubChem CID146000986
Molecular FormulaC20H13ClF5N3
Molecular Weight425.79 g/mol
Exact Mass425.07
IUPAC Name6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine
SMILESFc1ccc(NC2=NC(C#CC3CC3)(C(F)(F)F)c3cc(Cl)ccc3N2)cc1F
InChIInChI=1S/C20H13ClF5N3/c21-12-3-6-17-14(9-12)19(20(24,25)26,8-7-11-1-2-11)29-18(28-17)27-13-4-5-15(22)16(23)10-13/h3-6,9-11H,1-2H2,(H2,27,28,29)
InChIKeyLXRNMUXZZZUZFM-UHFFFAOYSA-N
XLogP5.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.79
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine?
The IUPAC name of 6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine (CID 146000986) is 6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine.
What is the SMILES notation for 6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine?
The canonical SMILES for 6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine is Fc1ccc(NC2=NC(C#CC3CC3)(C(F)(F)F)c3cc(Cl)ccc3N2)cc1F.
What is the InChIKey of 6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine?
The InChIKey is LXRNMUXZZZUZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF5N3/c21-12-3-6-17-14(9-12)19(20(24,25)26,8-7-11-1-2-11)29-18(28-17)27-13-4-5-15(22)16(23)10-13/h3-6,9-11H,1-2H2,(H2,27,28,29).
What are the key properties of 6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine?
6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine has a molecular weight of 425.79 g/mol, XLogP of 5.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine is sourced from PubChem (CID 146000986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).