1-(4-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea

C21H22BrN5O — CID 44533447

IUPAC1-(4-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
SMILESCN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(Br)cc4)cc23)CC1
InChIInChI=1S/C21H22BrN5O/c1-26-10-12-27(13-11-26)20-8-9-23-19-7-6-17(14-18(19)20)25-21(28)24-16-4-2-15(22)3-5-16/h2-9,14H,10-13H2,1H3,(H2,24,25,28)
InChIKeySGCYFUPFDVYGHS-UHFFFAOYSA-N
MW440.35 g/mol
LogP4.39
Rot. Bonds3

About 1-(4-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea

1-(4-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea (PubChem CID 44533447) has the molecular formula C21H22BrN5O and a molecular weight of 440.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
PubChem CID44533447
Molecular FormulaC21H22BrN5O
Molecular Weight440.35 g/mol
Exact Mass439.10
IUPAC Name1-(4-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
SMILESCN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(Br)cc4)cc23)CC1
InChIInChI=1S/C21H22BrN5O/c1-26-10-12-27(13-11-26)20-8-9-23-19-7-6-17(14-18(19)20)25-21(28)24-16-4-2-15(22)3-5-16/h2-9,14H,10-13H2,1H3,(H2,24,25,28)
InChIKeySGCYFUPFDVYGHS-UHFFFAOYSA-N
XLogP4.39
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea (CID 44533447) is 1-(4-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea is CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(Br)cc4)cc23)CC1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The InChIKey is SGCYFUPFDVYGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O/c1-26-10-12-27(13-11-26)20-8-9-23-19-7-6-17(14-18(19)20)25-21(28)24-16-4-2-15(22)3-5-16/h2-9,14H,10-13H2,1H3,(H2,24,25,28).
What are the key properties of 1-(4-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
1-(4-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea has a molecular weight of 440.35 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea is sourced from PubChem (CID 44533447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).