4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C26H26ClN7O4 — CID 71678101

About 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 71678101) has the molecular formula C26H26ClN7O4 and a molecular weight of 535.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
• PubChem CID: 71678101
• Molecular Formula: C26H26ClN7O4
• Molecular Weight: 535.99 g/mol
• Exact Mass: 535.17
• IUPAC Name: 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
• SMILES: COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)nnc2OC)C3=O)c(OC)n1
• InChI: InChI=1S/C26H26ClN7O4/c1-13(2)33-21-19(29-22(33)17-12-28-26(38-6)30-23(17)36-4)25(35)34(18-11-14(3)31-32-24(18)37-5)20(21)15-7-9-16(27)10-8-15/h7-13,20H,1-6H3
• InChIKey: COEUCSXIXTVWEF-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 117.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.99
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The IUPAC name of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 71678101) is 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

What is the SMILES notation for 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The canonical SMILES for 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)nnc2OC)C3=O)c(OC)n1.

What is the InChIKey of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The InChIKey is COEUCSXIXTVWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O4/c1-13(2)33-21-19(29-22(33)17-12-28-26(38-6)30-23(17)36-4)25(35)34(18-11-14(3)31-32-24(18)37-5)20(21)15-7-9-16(27)10-8-15/h7-13,20H,1-6H3.

What are the key properties of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 535.99 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 71678101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).