N-tert-butyl-6-thiophen-3-yl-2-(trifluoromethyl)quinazolin-4-amine

C17H16F3N3S — CID 5330918

IUPACN-tert-butyl-6-thiophen-3-yl-2-(trifluoromethyl)quinazolin-4-amine
SMILESCC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3ccsc3)cc12
InChIInChI=1S/C17H16F3N3S/c1-16(2,3)23-14-12-8-10(11-6-7-24-9-11)4-5-13(12)21-15(22-14)17(18,19)20/h4-9H,1-3H3,(H,21,22,23)
InChIKeyNCYHNJRGMFRYAC-UHFFFAOYSA-N
MW351.40 g/mol
LogP5.59
Rot. Bonds2

About N-tert-butyl-6-thiophen-3-yl-2-(trifluoromethyl)quinazolin-4-amine

N-tert-butyl-6-thiophen-3-yl-2-(trifluoromethyl)quinazolin-4-amine (PubChem CID 5330918) has the molecular formula C17H16F3N3S and a molecular weight of 351.40 g/mol. Its IUPAC name is N-tert-butyl-6-thiophen-3-yl-2-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-tert-butyl-6-thiophen-3-yl-2-(trifluoromethyl)quinazolin-4-amine
PubChem CID5330918
Molecular FormulaC17H16F3N3S
Molecular Weight351.40 g/mol
Exact Mass351.10
IUPAC NameN-tert-butyl-6-thiophen-3-yl-2-(trifluoromethyl)quinazolin-4-amine
SMILESCC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3ccsc3)cc12
InChIInChI=1S/C17H16F3N3S/c1-16(2,3)23-14-12-8-10(11-6-7-24-9-11)4-5-13(12)21-15(22-14)17(18,19)20/h4-9H,1-3H3,(H,21,22,23)
InChIKeyNCYHNJRGMFRYAC-UHFFFAOYSA-N
XLogP5.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.40
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-thiophen-3-yl-2-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-tert-butyl-6-thiophen-3-yl-2-(trifluoromethyl)quinazolin-4-amine (CID 5330918) is N-tert-butyl-6-thiophen-3-yl-2-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-tert-butyl-6-thiophen-3-yl-2-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-tert-butyl-6-thiophen-3-yl-2-(trifluoromethyl)quinazolin-4-amine is CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3ccsc3)cc12.
What is the InChIKey of N-tert-butyl-6-thiophen-3-yl-2-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is NCYHNJRGMFRYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3S/c1-16(2,3)23-14-12-8-10(11-6-7-24-9-11)4-5-13(12)21-15(22-14)17(18,19)20/h4-9H,1-3H3,(H,21,22,23).
What are the key properties of N-tert-butyl-6-thiophen-3-yl-2-(trifluoromethyl)quinazolin-4-amine?
N-tert-butyl-6-thiophen-3-yl-2-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 351.40 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-thiophen-3-yl-2-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 5330918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).