5-[3-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione

C28H25ClN6O3 — CID 177214847

About 5-[3-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione

5-[3-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione (PubChem CID 177214847) has the molecular formula C28H25ClN6O3 and a molecular weight of 529.00 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione
• PubChem CID: 177214847
• Molecular Formula: C28H25ClN6O3
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.17
• IUPAC Name: 5-[3-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nncc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)ccc1C
• InChI: InChI=1S/C28H25ClN6O3/c1-15-12-13-21(32-26(15)38-5)19-10-6-9-18(24(19)29)17-8-7-11-20(16(17)2)31-25-23-22(14-30-33-25)34(3)28(37)35(4)27(23)36/h6-14H,1-5H3,(H,31,33)
• InChIKey: VBNHOSOXSIPFGL-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione?

The IUPAC name of 5-[3-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione (CID 177214847) is 5-[3-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione.

What is the SMILES notation for 5-[3-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione?

The canonical SMILES for 5-[3-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4nncc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)ccc1C.

What is the InChIKey of 5-[3-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione?

The InChIKey is VBNHOSOXSIPFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O3/c1-15-12-13-21(32-26(15)38-5)19-10-6-9-18(24(19)29)17-8-7-11-20(16(17)2)31-25-23-22(14-30-33-25)34(3)28(37)35(4)27(23)36/h6-14H,1-5H3,(H,31,33).

What are the key properties of 5-[3-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione?

5-[3-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione has a molecular weight of 529.00 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione is sourced from PubChem (CID 177214847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).