4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile

C22H18ClN5O2 — CID 166999481

IUPAC4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3/C=C/c3ccc(C#N)cc3)c(Cl)nn2)c(OC)n1
InChIInChI=1S/C22H18ClN5O2/c1-29-21-18(12-25-22(26-21)30-2)19-10-17(20(23)28-27-19)16-9-15(16)8-7-13-3-5-14(11-24)6-4-13/h3-8,10,12,15-16H,9H2,1-2H3/b8-7+/t15-,16-/m0/s1
InChIKeyFGYSWPJYFUNHBF-HABDOHHLSA-N
MW419.87 g/mol
LogP4.29
Rot. Bonds6

About 4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile

4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile (PubChem CID 166999481) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile
PubChem CID166999481
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3/C=C/c3ccc(C#N)cc3)c(Cl)nn2)c(OC)n1
InChIInChI=1S/C22H18ClN5O2/c1-29-21-18(12-25-22(26-21)30-2)19-10-17(20(23)28-27-19)16-9-15(16)8-7-13-3-5-14(11-24)6-4-13/h3-8,10,12,15-16H,9H2,1-2H3/b8-7+/t15-,16-/m0/s1
InChIKeyFGYSWPJYFUNHBF-HABDOHHLSA-N
XLogP4.29
TPSA93.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile (CID 166999481) is 4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile is COc1ncc(-c2cc([C@H]3C[C@@H]3/C=C/c3ccc(C#N)cc3)c(Cl)nn2)c(OC)n1.
What is the InChIKey of 4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile?
The InChIKey is FGYSWPJYFUNHBF-HABDOHHLSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c1-29-21-18(12-25-22(26-21)30-2)19-10-17(20(23)28-27-19)16-9-15(16)8-7-13-3-5-14(11-24)6-4-13/h3-8,10,12,15-16H,9H2,1-2H3/b8-7+/t15-,16-/m0/s1.
What are the key properties of 4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile?
4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile has a molecular weight of 419.87 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(1R,2S)-2-[3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-4-yl]cyclopropyl]ethenyl]benzonitrile is sourced from PubChem (CID 166999481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).