4-chloro-2-(1-methylbenzimidazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-one

C20H19ClN8O — CID 23474404

IUPAC4-chloro-2-(1-methylbenzimidazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-one
SMILESCn1c(-n2ncc(N3CCN(c4ncccn4)CC3)c(Cl)c2=O)nc2ccccc21
InChIInChI=1S/C20H19ClN8O/c1-26-15-6-3-2-5-14(15)25-20(26)29-18(30)17(21)16(13-24-29)27-9-11-28(12-10-27)19-22-7-4-8-23-19/h2-8,13H,9-12H2,1H3
InChIKeyOLQJBJCVQGXLQT-UHFFFAOYSA-N
MW422.88 g/mol
LogP1.89
Rot. Bonds3

About 4-chloro-2-(1-methylbenzimidazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-one

4-chloro-2-(1-methylbenzimidazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-one (PubChem CID 23474404) has the molecular formula C20H19ClN8O and a molecular weight of 422.88 g/mol. Its IUPAC name is 4-chloro-2-(1-methylbenzimidazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(1-methylbenzimidazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-one
PubChem CID23474404
Molecular FormulaC20H19ClN8O
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name4-chloro-2-(1-methylbenzimidazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-one
SMILESCn1c(-n2ncc(N3CCN(c4ncccn4)CC3)c(Cl)c2=O)nc2ccccc21
InChIInChI=1S/C20H19ClN8O/c1-26-15-6-3-2-5-14(15)25-20(26)29-18(30)17(21)16(13-24-29)27-9-11-28(12-10-27)19-22-7-4-8-23-19/h2-8,13H,9-12H2,1H3
InChIKeyOLQJBJCVQGXLQT-UHFFFAOYSA-N
XLogP1.89
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-methylbenzimidazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-2-(1-methylbenzimidazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-one (CID 23474404) is 4-chloro-2-(1-methylbenzimidazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(1-methylbenzimidazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(1-methylbenzimidazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-one is Cn1c(-n2ncc(N3CCN(c4ncccn4)CC3)c(Cl)c2=O)nc2ccccc21.
What is the InChIKey of 4-chloro-2-(1-methylbenzimidazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is OLQJBJCVQGXLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8O/c1-26-15-6-3-2-5-14(15)25-20(26)29-18(30)17(21)16(13-24-29)27-9-11-28(12-10-27)19-22-7-4-8-23-19/h2-8,13H,9-12H2,1H3.
What are the key properties of 4-chloro-2-(1-methylbenzimidazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-one?
4-chloro-2-(1-methylbenzimidazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 422.88 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-methylbenzimidazol-2-yl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 23474404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).