1-(4-chloro-2-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea

C22H24ClN5O — CID 44533481

IUPAC1-(4-chloro-2-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
SMILESCc1cc(Cl)ccc1NC(=O)Nc1ccc2nccc(N3CCN(C)CC3)c2c1
InChIInChI=1S/C22H24ClN5O/c1-15-13-16(23)3-5-19(15)26-22(29)25-17-4-6-20-18(14-17)21(7-8-24-20)28-11-9-27(2)10-12-28/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,29)
InChIKeyCSGCLWWDJOLEBD-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.59
Rot. Bonds3

About 1-(4-chloro-2-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea

1-(4-chloro-2-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea (PubChem CID 44533481) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
PubChem CID44533481
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name1-(4-chloro-2-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
SMILESCc1cc(Cl)ccc1NC(=O)Nc1ccc2nccc(N3CCN(C)CC3)c2c1
InChIInChI=1S/C22H24ClN5O/c1-15-13-16(23)3-5-19(15)26-22(29)25-17-4-6-20-18(14-17)21(7-8-24-20)28-11-9-27(2)10-12-28/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,29)
InChIKeyCSGCLWWDJOLEBD-UHFFFAOYSA-N
XLogP4.59
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea (CID 44533481) is 1-(4-chloro-2-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea is Cc1cc(Cl)ccc1NC(=O)Nc1ccc2nccc(N3CCN(C)CC3)c2c1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The InChIKey is CSGCLWWDJOLEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c1-15-13-16(23)3-5-19(15)26-22(29)25-17-4-6-20-18(14-17)21(7-8-24-20)28-11-9-27(2)10-12-28/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
1-(4-chloro-2-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea has a molecular weight of 409.92 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea is sourced from PubChem (CID 44533481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).