4-bromo-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol

C19H19BrN4O — CID 71508229

IUPAC4-bromo-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol
SMILESOc1ccc(Br)cc1CN1CCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C19H19BrN4O/c20-15-5-6-18(25)14(11-15)12-23-7-9-24(10-8-23)19-16-3-1-2-4-17(16)21-13-22-19/h1-6,11,13,25H,7-10,12H2
InChIKeyCFQPJLMTWSKIRI-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.42
Rot. Bonds3

About 4-bromo-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol

4-bromo-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol (PubChem CID 71508229) has the molecular formula C19H19BrN4O and a molecular weight of 399.29 g/mol. Its IUPAC name is 4-bromo-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol
PubChem CID71508229
Molecular FormulaC19H19BrN4O
Molecular Weight399.29 g/mol
Exact Mass398.07
IUPAC Name4-bromo-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol
SMILESOc1ccc(Br)cc1CN1CCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C19H19BrN4O/c20-15-5-6-18(25)14(11-15)12-23-7-9-24(10-8-23)19-16-3-1-2-4-17(16)21-13-22-19/h1-6,11,13,25H,7-10,12H2
InChIKeyCFQPJLMTWSKIRI-UHFFFAOYSA-N
XLogP3.42
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol (CID 71508229) is 4-bromo-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol is Oc1ccc(Br)cc1CN1CCN(c2ncnc3ccccc23)CC1.
What is the InChIKey of 4-bromo-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol?
The InChIKey is CFQPJLMTWSKIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O/c20-15-5-6-18(25)14(11-15)12-23-7-9-24(10-8-23)19-16-3-1-2-4-17(16)21-13-22-19/h1-6,11,13,25H,7-10,12H2.
What are the key properties of 4-bromo-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol?
4-bromo-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol has a molecular weight of 399.29 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 71508229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).