6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride

C14H17BrClN3O2 — CID 2787401

IUPAC6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCNc1ncnc2ccc(Br)cc12
InChIInChI=1S/C14H16BrN3O2.ClH/c15-10-5-6-12-11(8-10)14(18-9-17-12)16-7-3-1-2-4-13(19)20;/h5-6,8-9H,1-4,7H2,(H,19,20)(H,16,17,18);1H
InChIKeyKDWSLSIYZIAFLB-UHFFFAOYSA-N
MW374.67 g/mol
LogP3.87
Rot. Bonds7

About 6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride

6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride (PubChem CID 2787401) has the molecular formula C14H17BrClN3O2 and a molecular weight of 374.67 g/mol. Its IUPAC name is 6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride
PubChem CID2787401
Molecular FormulaC14H17BrClN3O2
Molecular Weight374.67 g/mol
Exact Mass373.02
IUPAC Name6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCNc1ncnc2ccc(Br)cc12
InChIInChI=1S/C14H16BrN3O2.ClH/c15-10-5-6-12-11(8-10)14(18-9-17-12)16-7-3-1-2-4-13(19)20;/h5-6,8-9H,1-4,7H2,(H,19,20)(H,16,17,18);1H
InChIKeyKDWSLSIYZIAFLB-UHFFFAOYSA-N
XLogP3.87
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.67
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride?
The IUPAC name of 6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride (CID 2787401) is 6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride.
What is the SMILES notation for 6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride?
The canonical SMILES for 6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride is Cl.O=C(O)CCCCCNc1ncnc2ccc(Br)cc12.
What is the InChIKey of 6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride?
The InChIKey is KDWSLSIYZIAFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2.ClH/c15-10-5-6-12-11(8-10)14(18-9-17-12)16-7-3-1-2-4-13(19)20;/h5-6,8-9H,1-4,7H2,(H,19,20)(H,16,17,18);1H.
What are the key properties of 6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride?
6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride has a molecular weight of 374.67 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-bromoquinazolin-4-yl)amino]hexanoic acid;hydrochloride is sourced from PubChem (CID 2787401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).