3-(6-chloro-4-methylpyridazin-3-yl)-N,N-dimethylbenzamide;3-(6-chloro-5-methylpyridazin-3-yl)-N,N-dimethylbenzamide

C28H28Cl2N6O2 — CID 162093498

IUPAC3-(6-chloro-4-methylpyridazin-3-yl)-N,N-dimethylbenzamide;3-(6-chloro-5-methylpyridazin-3-yl)-N,N-dimethylbenzamide
SMILESCc1cc(-c2cccc(C(=O)N(C)C)c2)nnc1Cl.Cc1cc(Cl)nnc1-c1cccc(C(=O)N(C)C)c1
InChIInChI=1S/2C14H14ClN3O/c1-9-7-12(15)16-17-13(9)10-5-4-6-11(8-10)14(19)18(2)3;1-9-7-12(16-17-13(9)15)10-5-4-6-11(8-10)14(19)18(2)3/h2*4-8H,1-3H3
InChIKeyZDXVZIOQHGBTKD-UHFFFAOYSA-N
MW551.48 g/mol
LogP5.61
Rot. Bonds4

About 3-(6-chloro-4-methylpyridazin-3-yl)-N,N-dimethylbenzamide;3-(6-chloro-5-methylpyridazin-3-yl)-N,N-dimethylbenzamide

3-(6-chloro-4-methylpyridazin-3-yl)-N,N-dimethylbenzamide;3-(6-chloro-5-methylpyridazin-3-yl)-N,N-dimethylbenzamide (PubChem CID 162093498) has the molecular formula C28H28Cl2N6O2 and a molecular weight of 551.48 g/mol. Its IUPAC name is 3-(6-chloro-4-methylpyridazin-3-yl)-N,N-dimethylbenzamide;3-(6-chloro-5-methylpyridazin-3-yl)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-(6-chloro-4-methylpyridazin-3-yl)-N,N-dimethylbenzamide;3-(6-chloro-5-methylpyridazin-3-yl)-N,N-dimethylbenzamide
PubChem CID162093498
Molecular FormulaC28H28Cl2N6O2
Molecular Weight551.48 g/mol
Exact Mass550.17
IUPAC Name3-(6-chloro-4-methylpyridazin-3-yl)-N,N-dimethylbenzamide;3-(6-chloro-5-methylpyridazin-3-yl)-N,N-dimethylbenzamide
SMILESCc1cc(-c2cccc(C(=O)N(C)C)c2)nnc1Cl.Cc1cc(Cl)nnc1-c1cccc(C(=O)N(C)C)c1
InChIInChI=1S/2C14H14ClN3O/c1-9-7-12(15)16-17-13(9)10-5-4-6-11(8-10)14(19)18(2)3;1-9-7-12(16-17-13(9)15)10-5-4-6-11(8-10)14(19)18(2)3/h2*4-8H,1-3H3
InChIKeyZDXVZIOQHGBTKD-UHFFFAOYSA-N
XLogP5.61
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-4-methylpyridazin-3-yl)-N,N-dimethylbenzamide;3-(6-chloro-5-methylpyridazin-3-yl)-N,N-dimethylbenzamide?
The IUPAC name of 3-(6-chloro-4-methylpyridazin-3-yl)-N,N-dimethylbenzamide;3-(6-chloro-5-methylpyridazin-3-yl)-N,N-dimethylbenzamide (CID 162093498) is 3-(6-chloro-4-methylpyridazin-3-yl)-N,N-dimethylbenzamide;3-(6-chloro-5-methylpyridazin-3-yl)-N,N-dimethylbenzamide.
What is the SMILES notation for 3-(6-chloro-4-methylpyridazin-3-yl)-N,N-dimethylbenzamide;3-(6-chloro-5-methylpyridazin-3-yl)-N,N-dimethylbenzamide?
The canonical SMILES for 3-(6-chloro-4-methylpyridazin-3-yl)-N,N-dimethylbenzamide;3-(6-chloro-5-methylpyridazin-3-yl)-N,N-dimethylbenzamide is Cc1cc(-c2cccc(C(=O)N(C)C)c2)nnc1Cl.Cc1cc(Cl)nnc1-c1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-(6-chloro-4-methylpyridazin-3-yl)-N,N-dimethylbenzamide;3-(6-chloro-5-methylpyridazin-3-yl)-N,N-dimethylbenzamide?
The InChIKey is ZDXVZIOQHGBTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14ClN3O/c1-9-7-12(15)16-17-13(9)10-5-4-6-11(8-10)14(19)18(2)3;1-9-7-12(16-17-13(9)15)10-5-4-6-11(8-10)14(19)18(2)3/h2*4-8H,1-3H3.
What are the key properties of 3-(6-chloro-4-methylpyridazin-3-yl)-N,N-dimethylbenzamide;3-(6-chloro-5-methylpyridazin-3-yl)-N,N-dimethylbenzamide?
3-(6-chloro-4-methylpyridazin-3-yl)-N,N-dimethylbenzamide;3-(6-chloro-5-methylpyridazin-3-yl)-N,N-dimethylbenzamide has a molecular weight of 551.48 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-4-methylpyridazin-3-yl)-N,N-dimethylbenzamide;3-(6-chloro-5-methylpyridazin-3-yl)-N,N-dimethylbenzamide is sourced from PubChem (CID 162093498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).