2-[[2-(4-bromoanilino)quinazolin-4-yl]amino]ethanol;hydrochloride

C16H16BrClN4O — CID 2952991

IUPAC2-[[2-(4-bromoanilino)quinazolin-4-yl]amino]ethanol;hydrochloride
SMILESCl.OCCNc1nc(Nc2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C16H15BrN4O.ClH/c17-11-5-7-12(8-6-11)19-16-20-14-4-2-1-3-13(14)15(21-16)18-9-10-22;/h1-8,22H,9-10H2,(H2,18,19,20,21);1H
InChIKeyIPMOWSRTDLAZFY-UHFFFAOYSA-N
MW395.69 g/mol
LogP3.96
Rot. Bonds5

About 2-[[2-(4-bromoanilino)quinazolin-4-yl]amino]ethanol;hydrochloride

2-[[2-(4-bromoanilino)quinazolin-4-yl]amino]ethanol;hydrochloride (PubChem CID 2952991) has the molecular formula C16H16BrClN4O and a molecular weight of 395.69 g/mol. Its IUPAC name is 2-[[2-(4-bromoanilino)quinazolin-4-yl]amino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[[2-(4-bromoanilino)quinazolin-4-yl]amino]ethanol;hydrochloride
PubChem CID2952991
Molecular FormulaC16H16BrClN4O
Molecular Weight395.69 g/mol
Exact Mass394.02
IUPAC Name2-[[2-(4-bromoanilino)quinazolin-4-yl]amino]ethanol;hydrochloride
SMILESCl.OCCNc1nc(Nc2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C16H15BrN4O.ClH/c17-11-5-7-12(8-6-11)19-16-20-14-4-2-1-3-13(14)15(21-16)18-9-10-22;/h1-8,22H,9-10H2,(H2,18,19,20,21);1H
InChIKeyIPMOWSRTDLAZFY-UHFFFAOYSA-N
XLogP3.96
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.69
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromoanilino)quinazolin-4-yl]amino]ethanol;hydrochloride?
The IUPAC name of 2-[[2-(4-bromoanilino)quinazolin-4-yl]amino]ethanol;hydrochloride (CID 2952991) is 2-[[2-(4-bromoanilino)quinazolin-4-yl]amino]ethanol;hydrochloride.
What is the SMILES notation for 2-[[2-(4-bromoanilino)quinazolin-4-yl]amino]ethanol;hydrochloride?
The canonical SMILES for 2-[[2-(4-bromoanilino)quinazolin-4-yl]amino]ethanol;hydrochloride is Cl.OCCNc1nc(Nc2ccc(Br)cc2)nc2ccccc12.
What is the InChIKey of 2-[[2-(4-bromoanilino)quinazolin-4-yl]amino]ethanol;hydrochloride?
The InChIKey is IPMOWSRTDLAZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O.ClH/c17-11-5-7-12(8-6-11)19-16-20-14-4-2-1-3-13(14)15(21-16)18-9-10-22;/h1-8,22H,9-10H2,(H2,18,19,20,21);1H.
What are the key properties of 2-[[2-(4-bromoanilino)quinazolin-4-yl]amino]ethanol;hydrochloride?
2-[[2-(4-bromoanilino)quinazolin-4-yl]amino]ethanol;hydrochloride has a molecular weight of 395.69 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromoanilino)quinazolin-4-yl]amino]ethanol;hydrochloride is sourced from PubChem (CID 2952991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).