3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol

C19H18F3N3O — CID 5330927

IUPAC3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol
SMILESCC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3cccc(O)c3)cc12
InChIInChI=1S/C19H18F3N3O/c1-18(2,3)25-16-14-10-12(11-5-4-6-13(26)9-11)7-8-15(14)23-17(24-16)19(20,21)22/h4-10,26H,1-3H3,(H,23,24,25)
InChIKeyMYMBBNWMHKYPLB-UHFFFAOYSA-N
MW361.37 g/mol
LogP5.23
Rot. Bonds2

About 3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol

3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol (PubChem CID 5330927) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol.

Molecular Properties

Compound Name3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol
PubChem CID5330927
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol
SMILESCC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3cccc(O)c3)cc12
InChIInChI=1S/C19H18F3N3O/c1-18(2,3)25-16-14-10-12(11-5-4-6-13(26)9-11)7-8-15(14)23-17(24-16)19(20,21)22/h4-10,26H,1-3H3,(H,23,24,25)
InChIKeyMYMBBNWMHKYPLB-UHFFFAOYSA-N
XLogP5.23
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.37
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-(Benzylamino)quinazolin-2-yl)phenol
CID 915456
3-[(2-Phenylquinazolin-4-yl)amino]phenol
CID 693197
4-[(2-Phenyl-4-quinazolinyl)amino]phenol
CID 693198
2-[4-(4-Fluoro-phenylamino)-6-methyl-pyrimidin-2-yl]-phenol
CID 719248
4-[[2-(2-Fluorophenyl)quinazolin-4-yl]amino]phenol
CID 2174842
N-tert-butyl-6-(2-methoxyphenyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 5330923
4-[4-(Tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol
CID 5330925
4-{[2-(4-Methylphenyl)quinazolin-4-yl]amino}phenol
CID 700720
2-[4-(2-Fluoro-phenylamino)-6-methyl-pyrimidin-2-yl]-phenol
CID 719253
(6E)-6-[4-(4-hydroxyanilino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one
CID 951145
6-[4-(1-phenylethylamino)-1H-quinazolin-2-ylidene]-1-cyclohexa-2,4-dienone
CID 2884035
6-(3-methoxyphenyl)-N-phenylquinazolin-4-amine
CID 3234753

Frequently Asked Questions

What is the IUPAC name of 3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol?
The IUPAC name of 3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol (CID 5330927) is 3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol.
What is the SMILES notation for 3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol?
The canonical SMILES for 3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol is CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3cccc(O)c3)cc12.
What is the InChIKey of 3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol?
The InChIKey is MYMBBNWMHKYPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O/c1-18(2,3)25-16-14-10-12(11-5-4-6-13(26)9-11)7-8-15(14)23-17(24-16)19(20,21)22/h4-10,26H,1-3H3,(H,23,24,25).
What are the key properties of 3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol?
3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol has a molecular weight of 361.37 g/mol, XLogP of 5.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazolin-6-yl]phenol is sourced from PubChem (CID 5330927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).