1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea

C23H23Cl2N5O — CID 43991454

IUPAC1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea
SMILESO=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C23H23Cl2N5O/c24-17-8-9-19(25)21(15-17)27-23(31)26-18-7-5-6-16(14-18)20-10-11-22(29-28-20)30-12-3-1-2-4-13-30/h5-11,14-15H,1-4,12-13H2,(H2,26,27,31)
InChIKeyMDJLIJBCVYUYAR-UHFFFAOYSA-N
MW456.38 g/mol
LogP6.47
Rot. Bonds4

About 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea

1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea (PubChem CID 43991454) has the molecular formula C23H23Cl2N5O and a molecular weight of 456.38 g/mol. Its IUPAC name is 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea
PubChem CID43991454
Molecular FormulaC23H23Cl2N5O
Molecular Weight456.38 g/mol
Exact Mass455.13
IUPAC Name1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea
SMILESO=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C23H23Cl2N5O/c24-17-8-9-19(25)21(15-17)27-23(31)26-18-7-5-6-16(14-18)20-10-11-22(29-28-20)30-12-3-1-2-4-13-30/h5-11,14-15H,1-4,12-13H2,(H2,26,27,31)
InChIKeyMDJLIJBCVYUYAR-UHFFFAOYSA-N
XLogP6.47
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(5-chloro-2-methylphenyl)urea
CID 43991445
1-(5-chloro-2-methylphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991851
1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991715
1-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea
CID 43992316
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea
CID 43991436
1-(3-chloro-2-methylphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991842
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
CID 43991408
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea
CID 43991412
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide
CID 43991326
1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991730
1-(2-chlorophenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea
CID 43991973
1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea
CID 43991595

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea?
The IUPAC name of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea (CID 43991454) is 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea?
The canonical SMILES for 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea is O=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea?
The InChIKey is MDJLIJBCVYUYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O/c24-17-8-9-19(25)21(15-17)27-23(31)26-18-7-5-6-16(14-18)20-10-11-22(29-28-20)30-12-3-1-2-4-13-30/h5-11,14-15H,1-4,12-13H2,(H2,26,27,31).
What are the key properties of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea?
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea has a molecular weight of 456.38 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea is sourced from PubChem (CID 43991454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).