1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea

C29H29ClN6O2 — CID 44536558

IUPAC1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea
SMILESCc1c(Cn2nc(Cl)c(N3CCNCC3)cc2=O)cccc1NC(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H29ClN6O2/c1-20-23(19-36-27(37)18-26(28(30)34-36)35-16-14-31-15-17-35)8-5-9-25(20)33-29(38)32-24-12-10-22(11-13-24)21-6-3-2-4-7-21/h2-13,18,31H,14-17,19H2,1H3,(H2,32,33,38)
InChIKeyQJGLGZOUUAPIRO-UHFFFAOYSA-N
MW529.04 g/mol
LogP4.97
Rot. Bonds6

About 1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea

1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea (PubChem CID 44536558) has the molecular formula C29H29ClN6O2 and a molecular weight of 529.04 g/mol. Its IUPAC name is 1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea.

Molecular Properties

Compound Name1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea
PubChem CID44536558
Molecular FormulaC29H29ClN6O2
Molecular Weight529.04 g/mol
Exact Mass528.20
IUPAC Name1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea
SMILESCc1c(Cn2nc(Cl)c(N3CCNCC3)cc2=O)cccc1NC(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H29ClN6O2/c1-20-23(19-36-27(37)18-26(28(30)34-36)35-16-14-31-15-17-35)8-5-9-25(20)33-29(38)32-24-12-10-22(11-13-24)21-6-3-2-4-7-21/h2-13,18,31H,14-17,19H2,1H3,(H2,32,33,38)
InChIKeyQJGLGZOUUAPIRO-UHFFFAOYSA-N
XLogP4.97
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.04
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea?
The IUPAC name of 1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea (CID 44536558) is 1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea.
What is the SMILES notation for 1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea?
The canonical SMILES for 1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea is Cc1c(Cn2nc(Cl)c(N3CCNCC3)cc2=O)cccc1NC(=O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea?
The InChIKey is QJGLGZOUUAPIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O2/c1-20-23(19-36-27(37)18-26(28(30)34-36)35-16-14-31-15-17-35)8-5-9-25(20)33-29(38)32-24-12-10-22(11-13-24)21-6-3-2-4-7-21/h2-13,18,31H,14-17,19H2,1H3,(H2,32,33,38).
What are the key properties of 1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea?
1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea has a molecular weight of 529.04 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea is sourced from PubChem (CID 44536558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).