N-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide

C18H17BrN4O2 — CID 86946163

IUPACN-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide
SMILESO=C(NCCCNc1ncnc2ccc(Br)cc12)c1cccc(O)c1
InChIInChI=1S/C18H17BrN4O2/c19-13-5-6-16-15(10-13)17(23-11-22-16)20-7-2-8-21-18(25)12-3-1-4-14(24)9-12/h1,3-6,9-11,24H,2,7-8H2,(H,21,25)(H,20,22,23)
InChIKeyJKSIUSKNQCIJDH-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.33
Rot. Bonds6

About N-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide

N-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide (PubChem CID 86946163) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is N-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide
PubChem CID86946163
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC NameN-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide
SMILESO=C(NCCCNc1ncnc2ccc(Br)cc12)c1cccc(O)c1
InChIInChI=1S/C18H17BrN4O2/c19-13-5-6-16-15(10-13)17(23-11-22-16)20-7-2-8-21-18(25)12-3-1-4-14(24)9-12/h1,3-6,9-11,24H,2,7-8H2,(H,21,25)(H,20,22,23)
InChIKeyJKSIUSKNQCIJDH-UHFFFAOYSA-N
XLogP3.33
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide?
The IUPAC name of N-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide (CID 86946163) is N-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide.
What is the SMILES notation for N-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide?
The canonical SMILES for N-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide is O=C(NCCCNc1ncnc2ccc(Br)cc12)c1cccc(O)c1.
What is the InChIKey of N-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide?
The InChIKey is JKSIUSKNQCIJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c19-13-5-6-16-15(10-13)17(23-11-22-16)20-7-2-8-21-18(25)12-3-1-4-14(24)9-12/h1,3-6,9-11,24H,2,7-8H2,(H,21,25)(H,20,22,23).
What are the key properties of N-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide?
N-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide has a molecular weight of 401.26 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide is sourced from PubChem (CID 86946163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).