4,5-dichloro-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]pyridazin-3-one

C16H12Cl2N4O2 — CID 11841809

IUPAC4,5-dichloro-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]pyridazin-3-one
SMILESCc1cc(C)cc(Oc2cc(-n3ncc(Cl)c(Cl)c3=O)ncn2)c1
InChIInChI=1S/C16H12Cl2N4O2/c1-9-3-10(2)5-11(4-9)24-14-6-13(19-8-20-14)22-16(23)15(18)12(17)7-21-22/h3-8H,1-2H3
InChIKeyMTRIXOIUQOHIQP-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.74
Rot. Bonds3

About 4,5-dichloro-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]pyridazin-3-one

4,5-dichloro-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]pyridazin-3-one (PubChem CID 11841809) has the molecular formula C16H12Cl2N4O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is 4,5-dichloro-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]pyridazin-3-one
PubChem CID11841809
Molecular FormulaC16H12Cl2N4O2
Molecular Weight363.20 g/mol
Exact Mass362.03
IUPAC Name4,5-dichloro-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]pyridazin-3-one
SMILESCc1cc(C)cc(Oc2cc(-n3ncc(Cl)c(Cl)c3=O)ncn2)c1
InChIInChI=1S/C16H12Cl2N4O2/c1-9-3-10(2)5-11(4-9)24-14-6-13(19-8-20-14)22-16(23)15(18)12(17)7-21-22/h3-8H,1-2H3
InChIKeyMTRIXOIUQOHIQP-UHFFFAOYSA-N
XLogP3.74
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]pyridazin-3-one (CID 11841809) is 4,5-dichloro-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]pyridazin-3-one is Cc1cc(C)cc(Oc2cc(-n3ncc(Cl)c(Cl)c3=O)ncn2)c1.
What is the InChIKey of 4,5-dichloro-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]pyridazin-3-one?
The InChIKey is MTRIXOIUQOHIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O2/c1-9-3-10(2)5-11(4-9)24-14-6-13(19-8-20-14)22-16(23)15(18)12(17)7-21-22/h3-8H,1-2H3.
What are the key properties of 4,5-dichloro-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]pyridazin-3-one?
4,5-dichloro-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]pyridazin-3-one has a molecular weight of 363.20 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]pyridazin-3-one is sourced from PubChem (CID 11841809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).