1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-(6-oxo-1H-pyridin-3-yl)phenyl]pyridazin-4-yl]urea

C23H18Cl2N6O3 — CID 46238696

IUPAC1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-(6-oxo-1H-pyridin-3-yl)phenyl]pyridazin-4-yl]urea
SMILESCCn1nc(-c2cccc(-c3ccc(=O)[nH]c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C23H18Cl2N6O3/c1-2-31-22(33)19(28-23(34)29-21-16(24)11-26-12-17(21)25)9-18(30-31)14-5-3-4-13(8-14)15-6-7-20(32)27-10-15/h3-12H,2H2,1H3,(H,27,32)(H2,26,28,29,34)
InChIKeyAEZSONULEVONJD-UHFFFAOYSA-N
MW497.34 g/mol
LogP4.63
Rot. Bonds5

About 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-(6-oxo-1H-pyridin-3-yl)phenyl]pyridazin-4-yl]urea

1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-(6-oxo-1H-pyridin-3-yl)phenyl]pyridazin-4-yl]urea (PubChem CID 46238696) has the molecular formula C23H18Cl2N6O3 and a molecular weight of 497.34 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-(6-oxo-1H-pyridin-3-yl)phenyl]pyridazin-4-yl]urea.

Molecular Properties

Compound Name1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-(6-oxo-1H-pyridin-3-yl)phenyl]pyridazin-4-yl]urea
PubChem CID46238696
Molecular FormulaC23H18Cl2N6O3
Molecular Weight497.34 g/mol
Exact Mass496.08
IUPAC Name1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-(6-oxo-1H-pyridin-3-yl)phenyl]pyridazin-4-yl]urea
SMILESCCn1nc(-c2cccc(-c3ccc(=O)[nH]c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C23H18Cl2N6O3/c1-2-31-22(33)19(28-23(34)29-21-16(24)11-26-12-17(21)25)9-18(30-31)14-5-3-4-13(8-14)15-6-7-20(32)27-10-15/h3-12H,2H2,1H3,(H,27,32)(H2,26,28,29,34)
InChIKeyAEZSONULEVONJD-UHFFFAOYSA-N
XLogP4.63
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.34
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-(6-oxo-1H-pyridin-3-yl)phenyl]pyridazin-4-yl]urea?
The IUPAC name of 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-(6-oxo-1H-pyridin-3-yl)phenyl]pyridazin-4-yl]urea (CID 46238696) is 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-(6-oxo-1H-pyridin-3-yl)phenyl]pyridazin-4-yl]urea.
What is the SMILES notation for 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-(6-oxo-1H-pyridin-3-yl)phenyl]pyridazin-4-yl]urea?
The canonical SMILES for 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-(6-oxo-1H-pyridin-3-yl)phenyl]pyridazin-4-yl]urea is CCn1nc(-c2cccc(-c3ccc(=O)[nH]c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.
What is the InChIKey of 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-(6-oxo-1H-pyridin-3-yl)phenyl]pyridazin-4-yl]urea?
The InChIKey is AEZSONULEVONJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N6O3/c1-2-31-22(33)19(28-23(34)29-21-16(24)11-26-12-17(21)25)9-18(30-31)14-5-3-4-13(8-14)15-6-7-20(32)27-10-15/h3-12H,2H2,1H3,(H,27,32)(H2,26,28,29,34).
What are the key properties of 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-(6-oxo-1H-pyridin-3-yl)phenyl]pyridazin-4-yl]urea?
1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-(6-oxo-1H-pyridin-3-yl)phenyl]pyridazin-4-yl]urea has a molecular weight of 497.34 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-(6-oxo-1H-pyridin-3-yl)phenyl]pyridazin-4-yl]urea is sourced from PubChem (CID 46238696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).