3-[(2,6-dimethoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-4H-quinazolin-2-amine

C24H22F3N3O3 — CID 69158443

IUPAC3-[(2,6-dimethoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-4H-quinazolin-2-amine
SMILESCOc1cccc(OC)c1CN1Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2N=C1N
InChIInChI=1S/C24H22F3N3O3/c1-31-21-4-3-5-22(32-2)19(21)14-30-13-17-7-6-16(12-20(17)29-23(30)28)15-8-10-18(11-9-15)33-24(25,26)27/h3-12H,13-14H2,1-2H3,(H2,28,29)
InChIKeyPSONVUBNNGNTEG-UHFFFAOYSA-N
MW457.45 g/mol
LogP5.23
Rot. Bonds6

About 3-[(2,6-dimethoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-4H-quinazolin-2-amine

3-[(2,6-dimethoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-4H-quinazolin-2-amine (PubChem CID 69158443) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 3-[(2,6-dimethoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-4H-quinazolin-2-amine.

Molecular Properties

Compound Name3-[(2,6-dimethoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-4H-quinazolin-2-amine
PubChem CID69158443
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name3-[(2,6-dimethoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-4H-quinazolin-2-amine
SMILESCOc1cccc(OC)c1CN1Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2N=C1N
InChIInChI=1S/C24H22F3N3O3/c1-31-21-4-3-5-22(32-2)19(21)14-30-13-17-7-6-16(12-20(17)29-23(30)28)15-8-10-18(11-9-15)33-24(25,26)27/h3-12H,13-14H2,1-2H3,(H2,28,29)
InChIKeyPSONVUBNNGNTEG-UHFFFAOYSA-N
XLogP5.23
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-bromo-3-[(2,6-dimethoxyphenyl)methyl]-4H-quinazolin-2-amine
CID 68546471
2-chloro-1-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene
CID 119020781
7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 70327949
(3S,5S)-3-amino-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 118731951
2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene
CID 166436384
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467
2-amino-4-[4-(trifluoromethoxy)phenyl]phenol
CID 162558400
5-[4-(trifluoromethoxy)phenyl]-3H-indole
CID 163890994
2-(difluoromethyl)-1-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134617258
[2-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]methanamine;hydrochloride
CID 171037282
1-fluoro-2-methoxy-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118821679
2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 58008111

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-4H-quinazolin-2-amine?
The IUPAC name of 3-[(2,6-dimethoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-4H-quinazolin-2-amine (CID 69158443) is 3-[(2,6-dimethoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-4H-quinazolin-2-amine.
What is the SMILES notation for 3-[(2,6-dimethoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-4H-quinazolin-2-amine?
The canonical SMILES for 3-[(2,6-dimethoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-4H-quinazolin-2-amine is COc1cccc(OC)c1CN1Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2N=C1N.
What is the InChIKey of 3-[(2,6-dimethoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-4H-quinazolin-2-amine?
The InChIKey is PSONVUBNNGNTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-31-21-4-3-5-22(32-2)19(21)14-30-13-17-7-6-16(12-20(17)29-23(30)28)15-8-10-18(11-9-15)33-24(25,26)27/h3-12H,13-14H2,1-2H3,(H2,28,29).
What are the key properties of 3-[(2,6-dimethoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-4H-quinazolin-2-amine?
3-[(2,6-dimethoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-4H-quinazolin-2-amine has a molecular weight of 457.45 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-4H-quinazolin-2-amine is sourced from PubChem (CID 69158443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).