6-chloro-4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-2-amine

C23H17ClF3N3O2 — CID 67198127

IUPAC6-chloro-4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-2-amine
SMILESCOc1ccc(-c2nc(N)nc3ccc(Cl)cc23)cc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17ClF3N3O2/c1-31-19-9-4-14(21-17-11-16(24)7-8-18(17)29-22(28)30-21)10-20(19)32-12-13-2-5-15(6-3-13)23(25,26)27/h2-11H,12H2,1H3,(H2,28,29,30)
InChIKeyNCOKLGZHKZMONG-UHFFFAOYSA-N
MW459.86 g/mol
LogP6.14
Rot. Bonds5

About 6-chloro-4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-2-amine

6-chloro-4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-2-amine (PubChem CID 67198127) has the molecular formula C23H17ClF3N3O2 and a molecular weight of 459.86 g/mol. Its IUPAC name is 6-chloro-4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-chloro-4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-2-amine
PubChem CID67198127
Molecular FormulaC23H17ClF3N3O2
Molecular Weight459.86 g/mol
Exact Mass459.10
IUPAC Name6-chloro-4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-2-amine
SMILESCOc1ccc(-c2nc(N)nc3ccc(Cl)cc23)cc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17ClF3N3O2/c1-31-19-9-4-14(21-17-11-16(24)7-8-18(17)29-22(28)30-21)10-20(19)32-12-13-2-5-15(6-3-13)23(25,26)27/h2-11H,12H2,1H3,(H2,28,29,30)
InChIKeyNCOKLGZHKZMONG-UHFFFAOYSA-N
XLogP6.14
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.86
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-2-amine?
The IUPAC name of 6-chloro-4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-2-amine (CID 67198127) is 6-chloro-4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-2-amine.
What is the SMILES notation for 6-chloro-4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-2-amine?
The canonical SMILES for 6-chloro-4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-2-amine is COc1ccc(-c2nc(N)nc3ccc(Cl)cc23)cc1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-chloro-4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-2-amine?
The InChIKey is NCOKLGZHKZMONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O2/c1-31-19-9-4-14(21-17-11-16(24)7-8-18(17)29-22(28)30-21)10-20(19)32-12-13-2-5-15(6-3-13)23(25,26)27/h2-11H,12H2,1H3,(H2,28,29,30).
What are the key properties of 6-chloro-4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-2-amine?
6-chloro-4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-2-amine has a molecular weight of 459.86 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-2-amine is sourced from PubChem (CID 67198127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).