2-[2,2-difluoroethyl-[2-(methylamino)quinazolin-4-yl]amino]ethanol

C13H16F2N4O — CID 107495123

IUPAC2-[2,2-difluoroethyl-[2-(methylamino)quinazolin-4-yl]amino]ethanol
SMILESCNc1nc(N(CCO)CC(F)F)c2ccccc2n1
InChIInChI=1S/C13H16F2N4O/c1-16-13-17-10-5-3-2-4-9(10)12(18-13)19(6-7-20)8-11(14)15/h2-5,11,20H,6-8H2,1H3,(H,16,17,18)
InChIKeyDUYDCVNTJBBYSI-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.74
Rot. Bonds6

About 2-[2,2-difluoroethyl-[2-(methylamino)quinazolin-4-yl]amino]ethanol

2-[2,2-difluoroethyl-[2-(methylamino)quinazolin-4-yl]amino]ethanol (PubChem CID 107495123) has the molecular formula C13H16F2N4O and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl-[2-(methylamino)quinazolin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[2,2-difluoroethyl-[2-(methylamino)quinazolin-4-yl]amino]ethanol
PubChem CID107495123
Molecular FormulaC13H16F2N4O
Molecular Weight282.29 g/mol
Exact Mass282.13
IUPAC Name2-[2,2-difluoroethyl-[2-(methylamino)quinazolin-4-yl]amino]ethanol
SMILESCNc1nc(N(CCO)CC(F)F)c2ccccc2n1
InChIInChI=1S/C13H16F2N4O/c1-16-13-17-10-5-3-2-4-9(10)12(18-13)19(6-7-20)8-11(14)15/h2-5,11,20H,6-8H2,1H3,(H,16,17,18)
InChIKeyDUYDCVNTJBBYSI-UHFFFAOYSA-N
XLogP1.74
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl-[2-(methylamino)quinazolin-4-yl]amino]ethanol?
The IUPAC name of 2-[2,2-difluoroethyl-[2-(methylamino)quinazolin-4-yl]amino]ethanol (CID 107495123) is 2-[2,2-difluoroethyl-[2-(methylamino)quinazolin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[2,2-difluoroethyl-[2-(methylamino)quinazolin-4-yl]amino]ethanol?
The canonical SMILES for 2-[2,2-difluoroethyl-[2-(methylamino)quinazolin-4-yl]amino]ethanol is CNc1nc(N(CCO)CC(F)F)c2ccccc2n1.
What is the InChIKey of 2-[2,2-difluoroethyl-[2-(methylamino)quinazolin-4-yl]amino]ethanol?
The InChIKey is DUYDCVNTJBBYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O/c1-16-13-17-10-5-3-2-4-9(10)12(18-13)19(6-7-20)8-11(14)15/h2-5,11,20H,6-8H2,1H3,(H,16,17,18).
What are the key properties of 2-[2,2-difluoroethyl-[2-(methylamino)quinazolin-4-yl]amino]ethanol?
2-[2,2-difluoroethyl-[2-(methylamino)quinazolin-4-yl]amino]ethanol has a molecular weight of 282.29 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl-[2-(methylamino)quinazolin-4-yl]amino]ethanol is sourced from PubChem (CID 107495123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).