1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea

C18H16BrN5O — CID 113050162

IUPAC1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea
SMILESCc1cc(Br)ccc1Nc1ccc(NC(=O)Nc2ccccc2)nn1
InChIInChI=1S/C18H16BrN5O/c1-12-11-13(19)7-8-15(12)21-16-9-10-17(24-23-16)22-18(25)20-14-5-3-2-4-6-14/h2-11H,1H3,(H,21,23)(H2,20,22,24,25)
InChIKeyNDWZJPFYXSEJAC-UHFFFAOYSA-N
MW398.26 g/mol
LogP4.94
Rot. Bonds4

About 1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea

1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea (PubChem CID 113050162) has the molecular formula C18H16BrN5O and a molecular weight of 398.26 g/mol. Its IUPAC name is 1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea
PubChem CID113050162
Molecular FormulaC18H16BrN5O
Molecular Weight398.26 g/mol
Exact Mass397.05
IUPAC Name1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea
SMILESCc1cc(Br)ccc1Nc1ccc(NC(=O)Nc2ccccc2)nn1
InChIInChI=1S/C18H16BrN5O/c1-12-11-13(19)7-8-15(12)21-16-9-10-17(24-23-16)22-18(25)20-14-5-3-2-4-6-14/h2-11H,1H3,(H,21,23)(H2,20,22,24,25)
InChIKeyNDWZJPFYXSEJAC-UHFFFAOYSA-N
XLogP4.94
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]acetamide
CID 113050148
1-[6-(3-bromoanilino)pyridazin-3-yl]-3-phenylurea
CID 113050107
6-anilino-N-(4-bromo-2-methylphenyl)pyridazine-3-carboxamide
CID 109126617
6-(4-bromo-2-methylanilino)-N-methyl-N-phenylpyridazine-3-carboxamide
CID 109127280
1-[6-(2-ethylanilino)pyridazin-3-yl]-3-phenylurea
CID 113046668
1-(4-bromo-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894214
1-(4-bromo-2-methylphenyl)-3-pyridin-3-ylurea
CID 47126030
2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195124
N-(3-bromophenyl)-6-(2-methylanilino)pyridazine-3-carboxamide
CID 109126791
1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113021512
N-(4-bromo-2-methylphenyl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948232
methyl 5-bromo-2-(phenylcarbamoylamino)benzoate
CID 939786

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea?
The IUPAC name of 1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea (CID 113050162) is 1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea is Cc1cc(Br)ccc1Nc1ccc(NC(=O)Nc2ccccc2)nn1.
What is the InChIKey of 1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea?
The InChIKey is NDWZJPFYXSEJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O/c1-12-11-13(19)7-8-15(12)21-16-9-10-17(24-23-16)22-18(25)20-14-5-3-2-4-6-14/h2-11H,1H3,(H,21,23)(H2,20,22,24,25).
What are the key properties of 1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea?
1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea has a molecular weight of 398.26 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea is sourced from PubChem (CID 113050162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).