2-[[2-(3,4-dichloroanilino)quinazolin-4-yl]amino]ethanol

C16H14Cl2N4O — CID 2229100

IUPAC2-[[2-(3,4-dichloroanilino)quinazolin-4-yl]amino]ethanol
SMILESOCCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIInChI=1S/C16H14Cl2N4O/c17-12-6-5-10(9-13(12)18)20-16-21-14-4-2-1-3-11(14)15(22-16)19-7-8-23/h1-6,9,23H,7-8H2,(H2,19,20,21,22)
InChIKeyZGMMVVYGDFQTBB-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.08
Rot. Bonds5

About 2-[[2-(3,4-dichloroanilino)quinazolin-4-yl]amino]ethanol

2-[[2-(3,4-dichloroanilino)quinazolin-4-yl]amino]ethanol (PubChem CID 2229100) has the molecular formula C16H14Cl2N4O and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-[[2-(3,4-dichloroanilino)quinazolin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-(3,4-dichloroanilino)quinazolin-4-yl]amino]ethanol
PubChem CID2229100
Molecular FormulaC16H14Cl2N4O
Molecular Weight349.22 g/mol
Exact Mass348.05
IUPAC Name2-[[2-(3,4-dichloroanilino)quinazolin-4-yl]amino]ethanol
SMILESOCCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIInChI=1S/C16H14Cl2N4O/c17-12-6-5-10(9-13(12)18)20-16-21-14-4-2-1-3-11(14)15(22-16)19-7-8-23/h1-6,9,23H,7-8H2,(H2,19,20,21,22)
InChIKeyZGMMVVYGDFQTBB-UHFFFAOYSA-N
XLogP4.08
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dichloroanilino)quinazolin-4-yl]amino]ethanol?
The IUPAC name of 2-[[2-(3,4-dichloroanilino)quinazolin-4-yl]amino]ethanol (CID 2229100) is 2-[[2-(3,4-dichloroanilino)quinazolin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-(3,4-dichloroanilino)quinazolin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[2-(3,4-dichloroanilino)quinazolin-4-yl]amino]ethanol is OCCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccccc12.
What is the InChIKey of 2-[[2-(3,4-dichloroanilino)quinazolin-4-yl]amino]ethanol?
The InChIKey is ZGMMVVYGDFQTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O/c17-12-6-5-10(9-13(12)18)20-16-21-14-4-2-1-3-11(14)15(22-16)19-7-8-23/h1-6,9,23H,7-8H2,(H2,19,20,21,22).
What are the key properties of 2-[[2-(3,4-dichloroanilino)quinazolin-4-yl]amino]ethanol?
2-[[2-(3,4-dichloroanilino)quinazolin-4-yl]amino]ethanol has a molecular weight of 349.22 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dichloroanilino)quinazolin-4-yl]amino]ethanol is sourced from PubChem (CID 2229100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).