2-[[2-(2-chloroanilino)quinazolin-4-yl]amino]ethanol

C16H15ClN4O — CID 39861397

IUPAC2-[[2-(2-chloroanilino)quinazolin-4-yl]amino]ethanol
SMILESOCCNc1nc(Nc2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C16H15ClN4O/c17-12-6-2-4-8-14(12)20-16-19-13-7-3-1-5-11(13)15(21-16)18-9-10-22/h1-8,22H,9-10H2,(H2,18,19,20,21)
InChIKeyTWQGEMVYNBEWMI-UHFFFAOYSA-N
MW314.78 g/mol
LogP3.43
Rot. Bonds5

About 2-[[2-(2-chloroanilino)quinazolin-4-yl]amino]ethanol

2-[[2-(2-chloroanilino)quinazolin-4-yl]amino]ethanol (PubChem CID 39861397) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is 2-[[2-(2-chloroanilino)quinazolin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-(2-chloroanilino)quinazolin-4-yl]amino]ethanol
PubChem CID39861397
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC Name2-[[2-(2-chloroanilino)quinazolin-4-yl]amino]ethanol
SMILESOCCNc1nc(Nc2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C16H15ClN4O/c17-12-6-2-4-8-14(12)20-16-19-13-7-3-1-5-11(13)15(21-16)18-9-10-22/h1-8,22H,9-10H2,(H2,18,19,20,21)
InChIKeyTWQGEMVYNBEWMI-UHFFFAOYSA-N
XLogP3.43
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloroanilino)quinazolin-4-yl]amino]ethanol?
The IUPAC name of 2-[[2-(2-chloroanilino)quinazolin-4-yl]amino]ethanol (CID 39861397) is 2-[[2-(2-chloroanilino)quinazolin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-(2-chloroanilino)quinazolin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[2-(2-chloroanilino)quinazolin-4-yl]amino]ethanol is OCCNc1nc(Nc2ccccc2Cl)nc2ccccc12.
What is the InChIKey of 2-[[2-(2-chloroanilino)quinazolin-4-yl]amino]ethanol?
The InChIKey is TWQGEMVYNBEWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c17-12-6-2-4-8-14(12)20-16-19-13-7-3-1-5-11(13)15(21-16)18-9-10-22/h1-8,22H,9-10H2,(H2,18,19,20,21).
What are the key properties of 2-[[2-(2-chloroanilino)quinazolin-4-yl]amino]ethanol?
2-[[2-(2-chloroanilino)quinazolin-4-yl]amino]ethanol has a molecular weight of 314.78 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloroanilino)quinazolin-4-yl]amino]ethanol is sourced from PubChem (CID 39861397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).