N-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine

C19H17ClF3N3 — CID 5330929

IUPACN-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine
SMILESCC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C19H17ClF3N3/c1-18(2,3)26-16-14-10-12(11-4-7-13(20)8-5-11)6-9-15(14)24-17(25-16)19(21,22)23/h4-10H,1-3H3,(H,24,25,26)
InChIKeyBPYSDTBZDWMRCJ-UHFFFAOYSA-N
MW379.81 g/mol
LogP6.18
Rot. Bonds2

About N-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine

N-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine (PubChem CID 5330929) has the molecular formula C19H17ClF3N3 and a molecular weight of 379.81 g/mol. Its IUPAC name is N-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine
PubChem CID5330929
Molecular FormulaC19H17ClF3N3
Molecular Weight379.81 g/mol
Exact Mass379.11
IUPAC NameN-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine
SMILESCC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C19H17ClF3N3/c1-18(2,3)26-16-14-10-12(11-4-7-13(20)8-5-11)6-9-15(14)24-17(25-16)19(21,22)23/h4-10H,1-3H3,(H,24,25,26)
InChIKeyBPYSDTBZDWMRCJ-UHFFFAOYSA-N
XLogP6.18
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.81
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine (CID 5330929) is N-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine is CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of N-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is BPYSDTBZDWMRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3/c1-18(2,3)26-16-14-10-12(11-4-7-13(20)8-5-11)6-9-15(14)24-17(25-16)19(21,22)23/h4-10H,1-3H3,(H,24,25,26).
What are the key properties of N-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine?
N-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 379.81 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 5330929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).