N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

C30H22F3N3O2 — CID 50898197

IUPACN-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3ccc4c(c3)OCCO4)cc2)c2ccccc2n1
InChIInChI=1S/C30H22F3N3O2/c31-30(32,33)24-7-3-1-5-22(24)29-35-25-8-4-2-6-23(25)28(36-29)34-18-19-9-11-20(12-10-19)21-13-14-26-27(17-21)38-16-15-37-26/h1-14,17H,15-16,18H2,(H,34,35,36)
InChIKeyJBLHNLDITWIKBQ-UHFFFAOYSA-N
MW513.52 g/mol
LogP7.37
Rot. Bonds5

About N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 50898197) has the molecular formula C30H22F3N3O2 and a molecular weight of 513.52 g/mol. Its IUPAC name is N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID50898197
Molecular FormulaC30H22F3N3O2
Molecular Weight513.52 g/mol
Exact Mass513.17
IUPAC NameN-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3ccc4c(c3)OCCO4)cc2)c2ccccc2n1
InChIInChI=1S/C30H22F3N3O2/c31-30(32,33)24-7-3-1-5-22(24)29-35-25-8-4-2-6-23(25)28(36-29)34-18-19-9-11-20(12-10-19)21-13-14-26-27(17-21)38-16-15-37-26/h1-14,17H,15-16,18H2,(H,34,35,36)
InChIKeyJBLHNLDITWIKBQ-UHFFFAOYSA-N
XLogP7.37
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 50898197) is N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is FC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3ccc4c(c3)OCCO4)cc2)c2ccccc2n1.
What is the InChIKey of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is JBLHNLDITWIKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N3O2/c31-30(32,33)24-7-3-1-5-22(24)29-35-25-8-4-2-6-23(25)28(36-29)34-18-19-9-11-20(12-10-19)21-13-14-26-27(17-21)38-16-15-37-26/h1-14,17H,15-16,18H2,(H,34,35,36).
What are the key properties of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 513.52 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 50898197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).