methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-methoxybenzoate

C27H23Cl2N5O5 — CID 46238661

About methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-methoxybenzoate

methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-methoxybenzoate (PubChem CID 46238661) has the molecular formula C27H23Cl2N5O5 and a molecular weight of 568.42 g/mol. Its IUPAC name is methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-methoxybenzoate
• PubChem CID: 46238661
• Molecular Formula: C27H23Cl2N5O5
• Molecular Weight: 568.42 g/mol
• Exact Mass: 567.11
• IUPAC Name: methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-methoxybenzoate
• SMILES: CCn1nc(-c2cccc(-c3cc(C(=O)OC)ccc3OC)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
• InChI: InChI=1S/C27H23Cl2N5O5/c1-4-34-25(35)22(31-27(37)32-24-19(28)13-30-14-20(24)29)12-21(33-34)16-7-5-6-15(10-16)18-11-17(26(36)39-3)8-9-23(18)38-2/h5-14H,4H2,1-3H3,(H2,30,31,32,37)
• InChIKey: OUNFJNCGGVMGFT-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.42
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-methoxybenzoate?

The IUPAC name of methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-methoxybenzoate (CID 46238661) is methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-methoxybenzoate.

What is the SMILES notation for methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-methoxybenzoate?

The canonical SMILES for methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-methoxybenzoate is CCn1nc(-c2cccc(-c3cc(C(=O)OC)ccc3OC)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.

What is the InChIKey of methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-methoxybenzoate?

The InChIKey is OUNFJNCGGVMGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O5/c1-4-34-25(35)22(31-27(37)32-24-19(28)13-30-14-20(24)29)12-21(33-34)16-7-5-6-15(10-16)18-11-17(26(36)39-3)8-9-23(18)38-2/h5-14H,4H2,1-3H3,(H2,30,31,32,37).

What are the key properties of methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-methoxybenzoate?

methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-methoxybenzoate has a molecular weight of 568.42 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-4-methoxybenzoate is sourced from PubChem (CID 46238661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).