3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile

C16H17BrN4O — CID 31535776

IUPAC3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCOc1ccc(Br)cc1CN(C)c1nnc(C)c(C)c1C#N
InChIInChI=1S/C16H17BrN4O/c1-10-11(2)19-20-16(14(10)8-18)21(3)9-12-7-13(17)5-6-15(12)22-4/h5-7H,9H2,1-4H3
InChIKeyXMGMVDCFLDBFSW-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.37
Rot. Bonds4

About 3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 31535776) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID31535776
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCOc1ccc(Br)cc1CN(C)c1nnc(C)c(C)c1C#N
InChIInChI=1S/C16H17BrN4O/c1-10-11(2)19-20-16(14(10)8-18)21(3)9-12-7-13(17)5-6-15(12)22-4/h5-7H,9H2,1-4H3
InChIKeyXMGMVDCFLDBFSW-UHFFFAOYSA-N
XLogP3.37
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 31535776) is 3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile is COc1ccc(Br)cc1CN(C)c1nnc(C)c(C)c1C#N.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is XMGMVDCFLDBFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O/c1-10-11(2)19-20-16(14(10)8-18)21(3)9-12-7-13(17)5-6-15(12)22-4/h5-7H,9H2,1-4H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 361.24 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 31535776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).