4-[[1-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrrol-3-yl]methyl]benzonitrile

C23H20N6O2 — CID 166934665

IUPAC4-[[1-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrrol-3-yl]methyl]benzonitrile
SMILESCOc1ncc(-c2cc(-n3ccc(Cc4ccc(C#N)cc4)c3)c(C)nn2)c(OC)n1
InChIInChI=1S/C23H20N6O2/c1-15-21(11-20(28-27-15)19-13-25-23(31-3)26-22(19)30-2)29-9-8-18(14-29)10-16-4-6-17(12-24)7-5-16/h4-9,11,13-14H,10H2,1-3H3
InChIKeySTEMIBRLTRWLJK-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.51
Rot. Bonds6

About 4-[[1-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrrol-3-yl]methyl]benzonitrile

4-[[1-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrrol-3-yl]methyl]benzonitrile (PubChem CID 166934665) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-[[1-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrrol-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrrol-3-yl]methyl]benzonitrile
PubChem CID166934665
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name4-[[1-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrrol-3-yl]methyl]benzonitrile
SMILESCOc1ncc(-c2cc(-n3ccc(Cc4ccc(C#N)cc4)c3)c(C)nn2)c(OC)n1
InChIInChI=1S/C23H20N6O2/c1-15-21(11-20(28-27-15)19-13-25-23(31-3)26-22(19)30-2)29-9-8-18(14-29)10-16-4-6-17(12-24)7-5-16/h4-9,11,13-14H,10H2,1-3H3
InChIKeySTEMIBRLTRWLJK-UHFFFAOYSA-N
XLogP3.51
TPSA98.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[3-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrazol-1-yl]methyl]benzonitrile
CID 166934693
2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine
CID 166934989
5-[5-(1-ethylcyclopropyl)-6-methylpyridazin-3-yl]-2,4-dimethoxypyrimidine
CID 175692811
4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile
CID 166999481
4-(1-benzylpyrrol-3-yl)-6-(4-ethyl-2-methoxypyrimidin-5-yl)-3-methylpyridazine
CID 166934834
6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile
CID 157034029
2,4-dimethoxy-5-(4-propylphenyl)pyrimidine
CID 71176850
methyl 6-(2,4-dimethoxypyrimidin-5-yl)-4-pyrrolidin-1-ylpyridazine-3-carboxylate
CID 163274123
5-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-2-carbonitrile
CID 157033778
6-(2,4-dimethoxypyrimidin-5-yl)-4-[(1S,2S)-2-ethylcyclopropyl]pyridazin-3-amine
CID 172834022
2,4-dimethoxy-5-(4-methylphenyl)pyrimidine
CID 90464410
4-[5-(3-chloro-2-fluorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
CID 71678096

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrrol-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[1-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrrol-3-yl]methyl]benzonitrile (CID 166934665) is 4-[[1-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrrol-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrrol-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[1-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrrol-3-yl]methyl]benzonitrile is COc1ncc(-c2cc(-n3ccc(Cc4ccc(C#N)cc4)c3)c(C)nn2)c(OC)n1.
What is the InChIKey of 4-[[1-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrrol-3-yl]methyl]benzonitrile?
The InChIKey is STEMIBRLTRWLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-15-21(11-20(28-27-15)19-13-25-23(31-3)26-22(19)30-2)29-9-8-18(14-29)10-16-4-6-17(12-24)7-5-16/h4-9,11,13-14H,10H2,1-3H3.
What are the key properties of 4-[[1-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrrol-3-yl]methyl]benzonitrile?
4-[[1-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrrol-3-yl]methyl]benzonitrile has a molecular weight of 412.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methylpyridazin-4-yl]pyrrol-3-yl]methyl]benzonitrile is sourced from PubChem (CID 166934665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).