6-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]pyridazine-3-carboxamide

C31H29N7O4 — CID 177374926

About 6-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]pyridazine-3-carboxamide

6-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]pyridazine-3-carboxamide (PubChem CID 177374926) has the molecular formula C31H29N7O4 and a molecular weight of 563.62 g/mol. Its IUPAC name is 6-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]pyridazine-3-carboxamide
• PubChem CID: 177374926
• Molecular Formula: C31H29N7O4
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.23
• IUPAC Name: 6-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]pyridazine-3-carboxamide
• SMILES: COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCNC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)nn1
• InChI: InChI=1S/C31H29N7O4/c1-19-22(20-7-4-3-5-8-20)9-6-10-23(19)25-12-11-21(30(35-25)42-2)17-32-15-16-33-29(40)27-14-13-26(37-38-27)24-18-34-31(41)36-28(24)39/h3-14,18,32H,15-17H2,1-2H3,(H,33,40)(H2,34,36,39,41)
• InChIKey: JQGDYXUEGGELJY-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 154.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]pyridazine-3-carboxamide?

The IUPAC name of 6-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]pyridazine-3-carboxamide (CID 177374926) is 6-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]pyridazine-3-carboxamide?

The canonical SMILES for 6-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]pyridazine-3-carboxamide is COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCNC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)nn1.

What is the InChIKey of 6-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]pyridazine-3-carboxamide?

The InChIKey is JQGDYXUEGGELJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O4/c1-19-22(20-7-4-3-5-8-20)9-6-10-23(19)25-12-11-21(30(35-25)42-2)17-32-15-16-33-29(40)27-14-13-26(37-38-27)24-18-34-31(41)36-28(24)39/h3-14,18,32H,15-17H2,1-2H3,(H,33,40)(H2,34,36,39,41).

What are the key properties of 6-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]pyridazine-3-carboxamide?

6-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]pyridazine-3-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 3.09, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]pyridazine-3-carboxamide is sourced from PubChem (CID 177374926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).