N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate

C18H17F6N3O2 — CID 159537873

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate
SMILESCc1cc2ncnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2cc1C.O.O
InChIInChI=1S/C18H13F6N3.2H2O/c1-9-3-14-15(4-10(9)2)25-8-26-16(14)27-13-6-11(17(19,20)21)5-12(7-13)18(22,23)24;;/h3-8H,1-2H3,(H,25,26,27);2*1H2
InChIKeyWOUBDRBNAZCSEO-UHFFFAOYSA-N
MW421.34 g/mol
LogP4.38
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate

N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate (PubChem CID 159537873) has the molecular formula C18H17F6N3O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate
PubChem CID159537873
Molecular FormulaC18H17F6N3O2
Molecular Weight421.34 g/mol
Exact Mass421.12
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate
SMILESCc1cc2ncnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2cc1C.O.O
InChIInChI=1S/C18H13F6N3.2H2O/c1-9-3-14-15(4-10(9)2)25-8-26-16(14)27-13-6-11(17(19,20)21)5-12(7-13)18(22,23)24;;/h3-8H,1-2H3,(H,25,26,27);2*1H2
InChIKeyWOUBDRBNAZCSEO-UHFFFAOYSA-N
XLogP4.38
TPSA100.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 160598444
2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate
CID 162053328
6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate
CID 159074222
4-[(6,7-dimethylquinazolin-4-yl)amino]phenol
CID 18685574
6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane
CID 169425535
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
6,7-dimethyl-N-(2-methylphenyl)quinazolin-4-amine
CID 18685587
4-[(6,7-dimethylquinazolin-4-yl)amino]-2-iodophenol
CID 18685568
N-[4-[(S)-amino(phenyl)methyl]phenyl]-6,7-dimethylquinazolin-4-amine
CID 159200740
7-methyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]quinazolin-4-amine
CID 155924465
N-(1H-indol-5-yl)-6,7-dimethylquinazolin-4-amine
CID 142010031
N-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 159044893

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate (CID 159537873) is N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate is Cc1cc2ncnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2cc1C.O.O.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate?
The InChIKey is WOUBDRBNAZCSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3.2H2O/c1-9-3-14-15(4-10(9)2)25-8-26-16(14)27-13-6-11(17(19,20)21)5-12(7-13)18(22,23)24;;/h3-8H,1-2H3,(H,25,26,27);2*1H2.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate?
N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate has a molecular weight of 421.34 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate is sourced from PubChem (CID 159537873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).