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

C21H21Cl2N5O — CID 44533444

IUPAC1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
SMILESCN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc23)CC1
InChIInChI=1S/C21H21Cl2N5O/c1-27-8-10-28(11-9-27)20-6-7-24-19-5-3-14(12-16(19)20)25-21(29)26-15-2-4-17(22)18(23)13-15/h2-7,12-13H,8-11H2,1H3,(H2,25,26,29)
InChIKeyLVWTWSKEYBDODS-UHFFFAOYSA-N
MW430.34 g/mol
LogP4.94
Rot. Bonds3

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

1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea (PubChem CID 44533444) has the molecular formula C21H21Cl2N5O and a molecular weight of 430.34 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
PubChem CID44533444
Molecular FormulaC21H21Cl2N5O
Molecular Weight430.34 g/mol
Exact Mass429.11
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
SMILESCN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc23)CC1
InChIInChI=1S/C21H21Cl2N5O/c1-27-8-10-28(11-9-27)20-6-7-24-19-5-3-14(12-16(19)20)25-21(29)26-15-2-4-17(22)18(23)13-15/h2-7,12-13H,8-11H2,1H3,(H2,25,26,29)
InChIKeyLVWTWSKEYBDODS-UHFFFAOYSA-N
XLogP4.94
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea (CID 44533444) is 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea is CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc23)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The InChIKey is LVWTWSKEYBDODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O/c1-27-8-10-28(11-9-27)20-6-7-24-19-5-3-14(12-16(19)20)25-21(29)26-15-2-4-17(22)18(23)13-15/h2-7,12-13H,8-11H2,1H3,(H2,25,26,29).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea has a molecular weight of 430.34 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea is sourced from PubChem (CID 44533444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).