1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea

C20H20BrN5O2 — CID 133303650

IUPAC1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(CNc3cnn(C)c(=O)c3Br)c2)c1
InChIInChI=1S/C20H20BrN5O2/c1-13-5-3-7-15(9-13)24-20(28)25-16-8-4-6-14(10-16)11-22-17-12-23-26(2)19(27)18(17)21/h3-10,12,22H,11H2,1-2H3,(H2,24,25,28)
InChIKeySVJPHGBMURPGHS-UHFFFAOYSA-N
MW442.32 g/mol
LogP4.11
Rot. Bonds5

About 1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea

1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 133303650) has the molecular formula C20H20BrN5O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is 1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea
PubChem CID133303650
Molecular FormulaC20H20BrN5O2
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC Name1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(CNc3cnn(C)c(=O)c3Br)c2)c1
InChIInChI=1S/C20H20BrN5O2/c1-13-5-3-7-15(9-13)24-20(28)25-16-8-4-6-14(10-16)11-22-17-12-23-26(2)19(27)18(17)21/h3-10,12,22H,11H2,1-2H3,(H2,24,25,28)
InChIKeySVJPHGBMURPGHS-UHFFFAOYSA-N
XLogP4.11
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea with MolForge

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Related Compounds

N-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 133303678
4-bromo-5-[[3-[[ethyl(methyl)amino]methyl]phenyl]methylamino]-2-methylpyridazin-3-one
CID 133303737
4-bromo-2-methyl-5-[[3-(pyrazol-1-ylmethyl)phenyl]methylamino]pyridazin-3-one
CID 133303721
3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-N-methylbenzenesulfonamide
CID 133303380
4-bromo-2-methyl-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 115624125
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea
CID 21065800
1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-methylphenyl)urea
CID 79524209
4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432816
4-bromo-1-methyl-N-(3-methylphenyl)pyrazole-5-carboxamide
CID 19576393
4-bromo-5-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2-methylpyridazin-3-one
CID 133303823
4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one
CID 133303379
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea (CID 133303650) is 1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2cccc(CNc3cnn(C)c(=O)c3Br)c2)c1.
What is the InChIKey of 1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is SVJPHGBMURPGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2/c1-13-5-3-7-15(9-13)24-20(28)25-16-8-4-6-14(10-16)11-22-17-12-23-26(2)19(27)18(17)21/h3-10,12,22H,11H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea?
1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 442.32 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 133303650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).