1-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol

C20H22BrN5O — CID 118162944

IUPAC1-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol
SMILESCC(O)N1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1
InChIInChI=1S/C20H22BrN5O/c1-14(27)25-9-11-26(12-10-25)17-7-5-16(6-8-17)23-20-22-13-15-3-2-4-18(21)19(15)24-20/h2-8,13-14,27H,9-12H2,1H3,(H,22,23,24)
InChIKeyDFOZVRHWNISTJK-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.60
Rot. Bonds4

About 1-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol

1-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol (PubChem CID 118162944) has the molecular formula C20H22BrN5O and a molecular weight of 428.33 g/mol. Its IUPAC name is 1-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol
PubChem CID118162944
Molecular FormulaC20H22BrN5O
Molecular Weight428.33 g/mol
Exact Mass427.10
IUPAC Name1-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol
SMILESCC(O)N1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1
InChIInChI=1S/C20H22BrN5O/c1-14(27)25-9-11-26(12-10-25)17-7-5-16(6-8-17)23-20-22-13-15-3-2-4-18(21)19(15)24-20/h2-8,13-14,27H,9-12H2,1H3,(H,22,23,24)
InChIKeyDFOZVRHWNISTJK-UHFFFAOYSA-N
XLogP3.60
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol?
The IUPAC name of 1-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol (CID 118162944) is 1-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 1-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 1-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol is CC(O)N1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol?
The InChIKey is DFOZVRHWNISTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O/c1-14(27)25-9-11-26(12-10-25)17-7-5-16(6-8-17)23-20-22-13-15-3-2-4-18(21)19(15)24-20/h2-8,13-14,27H,9-12H2,1H3,(H,22,23,24).
What are the key properties of 1-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol?
1-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol has a molecular weight of 428.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 118162944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).