2-[[2-amino-7-(2,6-dichlorophenyl)quinazolin-4-yl]amino]ethanol;2-[[2-amino-7-(2,6-difluorophenyl)quinazolin-4-yl]amino]ethanol

C32H28Cl2F2N8O2 — CID 69467205

IUPAC2-[[2-amino-7-(2,6-dichlorophenyl)quinazolin-4-yl]amino]ethanol;2-[[2-amino-7-(2,6-difluorophenyl)quinazolin-4-yl]amino]ethanol
SMILESNc1nc(NCCO)c2ccc(-c3c(Cl)cccc3Cl)cc2n1.Nc1nc(NCCO)c2ccc(-c3c(F)cccc3F)cc2n1
InChIInChI=1S/C16H14Cl2N4O.C16H14F2N4O/c2*17-11-2-1-3-12(18)14(11)9-4-5-10-13(8-9)21-16(19)22-15(10)20-6-7-23/h2*1-5,8,23H,6-7H2,(H3,19,20,21,22)
InChIKeyOFXZOHOKZTWCBO-UHFFFAOYSA-N
MW665.53 g/mol
LogP6.15
Rot. Bonds8

About 2-[[2-amino-7-(2,6-dichlorophenyl)quinazolin-4-yl]amino]ethanol;2-[[2-amino-7-(2,6-difluorophenyl)quinazolin-4-yl]amino]ethanol

2-[[2-amino-7-(2,6-dichlorophenyl)quinazolin-4-yl]amino]ethanol;2-[[2-amino-7-(2,6-difluorophenyl)quinazolin-4-yl]amino]ethanol (PubChem CID 69467205) has the molecular formula C32H28Cl2F2N8O2 and a molecular weight of 665.53 g/mol. Its IUPAC name is 2-[[2-amino-7-(2,6-dichlorophenyl)quinazolin-4-yl]amino]ethanol;2-[[2-amino-7-(2,6-difluorophenyl)quinazolin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-amino-7-(2,6-dichlorophenyl)quinazolin-4-yl]amino]ethanol;2-[[2-amino-7-(2,6-difluorophenyl)quinazolin-4-yl]amino]ethanol
PubChem CID69467205
Molecular FormulaC32H28Cl2F2N8O2
Molecular Weight665.53 g/mol
Exact Mass664.17
IUPAC Name2-[[2-amino-7-(2,6-dichlorophenyl)quinazolin-4-yl]amino]ethanol;2-[[2-amino-7-(2,6-difluorophenyl)quinazolin-4-yl]amino]ethanol
SMILESNc1nc(NCCO)c2ccc(-c3c(Cl)cccc3Cl)cc2n1.Nc1nc(NCCO)c2ccc(-c3c(F)cccc3F)cc2n1
InChIInChI=1S/C16H14Cl2N4O.C16H14F2N4O/c2*17-11-2-1-3-12(18)14(11)9-4-5-10-13(8-9)21-16(19)22-15(10)20-6-7-23/h2*1-5,8,23H,6-7H2,(H3,19,20,21,22)
InChIKeyOFXZOHOKZTWCBO-UHFFFAOYSA-N
XLogP6.15
TPSA168.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.53
LogP ≤ 56.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-7-(2,6-dichlorophenyl)quinazolin-4-yl]amino]ethanol;2-[[2-amino-7-(2,6-difluorophenyl)quinazolin-4-yl]amino]ethanol?
The IUPAC name of 2-[[2-amino-7-(2,6-dichlorophenyl)quinazolin-4-yl]amino]ethanol;2-[[2-amino-7-(2,6-difluorophenyl)quinazolin-4-yl]amino]ethanol (CID 69467205) is 2-[[2-amino-7-(2,6-dichlorophenyl)quinazolin-4-yl]amino]ethanol;2-[[2-amino-7-(2,6-difluorophenyl)quinazolin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-amino-7-(2,6-dichlorophenyl)quinazolin-4-yl]amino]ethanol;2-[[2-amino-7-(2,6-difluorophenyl)quinazolin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[2-amino-7-(2,6-dichlorophenyl)quinazolin-4-yl]amino]ethanol;2-[[2-amino-7-(2,6-difluorophenyl)quinazolin-4-yl]amino]ethanol is Nc1nc(NCCO)c2ccc(-c3c(Cl)cccc3Cl)cc2n1.Nc1nc(NCCO)c2ccc(-c3c(F)cccc3F)cc2n1.
What is the InChIKey of 2-[[2-amino-7-(2,6-dichlorophenyl)quinazolin-4-yl]amino]ethanol;2-[[2-amino-7-(2,6-difluorophenyl)quinazolin-4-yl]amino]ethanol?
The InChIKey is OFXZOHOKZTWCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O.C16H14F2N4O/c2*17-11-2-1-3-12(18)14(11)9-4-5-10-13(8-9)21-16(19)22-15(10)20-6-7-23/h2*1-5,8,23H,6-7H2,(H3,19,20,21,22).
What are the key properties of 2-[[2-amino-7-(2,6-dichlorophenyl)quinazolin-4-yl]amino]ethanol;2-[[2-amino-7-(2,6-difluorophenyl)quinazolin-4-yl]amino]ethanol?
2-[[2-amino-7-(2,6-dichlorophenyl)quinazolin-4-yl]amino]ethanol;2-[[2-amino-7-(2,6-difluorophenyl)quinazolin-4-yl]amino]ethanol has a molecular weight of 665.53 g/mol, XLogP of 6.15, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-7-(2,6-dichlorophenyl)quinazolin-4-yl]amino]ethanol;2-[[2-amino-7-(2,6-difluorophenyl)quinazolin-4-yl]amino]ethanol is sourced from PubChem (CID 69467205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).