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

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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).