6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate

C17H18F3N3O2 — CID 159074222

IUPAC6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate
SMILESCc1cc2ncnc(Nc3ccccc3C(F)(F)F)c2cc1C.O.O
InChIInChI=1S/C17H14F3N3.2H2O/c1-10-7-12-15(8-11(10)2)21-9-22-16(12)23-14-6-4-3-5-13(14)17(18,19)20;;/h3-9H,1-2H3,(H,21,22,23);2*1H2
InChIKeyWDFDYDLHMAYCBI-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.36
Rot. Bonds2

About 6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate

6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate (PubChem CID 159074222) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate.

Molecular Properties

Compound Name6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate
PubChem CID159074222
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate
SMILESCc1cc2ncnc(Nc3ccccc3C(F)(F)F)c2cc1C.O.O
InChIInChI=1S/C17H14F3N3.2H2O/c1-10-7-12-15(8-11(10)2)21-9-22-16(12)23-14-6-4-3-5-13(14)17(18,19)20;;/h3-9H,1-2H3,(H,21,22,23);2*1H2
InChIKeyWDFDYDLHMAYCBI-UHFFFAOYSA-N
XLogP3.36
TPSA100.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,7-dimethyl-N-(2-methylphenyl)quinazolin-4-amine
CID 18685587
[7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate
CID 122446156
N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate
CID 159537873
6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane
CID 169425535
N-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 57096235
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484181
6-N-phenyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22545606
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22545302
6-chloro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 23477466
1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate
CID 159185240
4-N-(6-methyl-2-pyridinyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542257

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate?
The IUPAC name of 6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate (CID 159074222) is 6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate.
What is the SMILES notation for 6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate?
The canonical SMILES for 6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate is Cc1cc2ncnc(Nc3ccccc3C(F)(F)F)c2cc1C.O.O.
What is the InChIKey of 6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate?
The InChIKey is WDFDYDLHMAYCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3.2H2O/c1-10-7-12-15(8-11(10)2)21-9-22-16(12)23-14-6-4-3-5-13(14)17(18,19)20;;/h3-9H,1-2H3,(H,21,22,23);2*1H2.
What are the key properties of 6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate?
6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate has a molecular weight of 353.34 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate is sourced from PubChem (CID 159074222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).