5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide

C27H26Cl2FN5O5 — CID 505229

About 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide

5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide (PubChem CID 505229) has the molecular formula C27H26Cl2FN5O5 and a molecular weight of 590.44 g/mol. Its IUPAC name is 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
• PubChem CID: 505229
• Molecular Formula: C27H26Cl2FN5O5
• Molecular Weight: 590.44 g/mol
• Exact Mass: 589.13
• IUPAC Name: 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
• SMILES: COc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2F)c2cc(C(=O)N(C)C)cc(C(=O)N(C)C)c2)n1
• InChI: InChI=1S/C27H26Cl2FN5O5/c1-33(2)26(38)16-10-17(27(39)34(3)4)12-18(11-16)35(14-15-6-7-19(28)23(29)24(15)30)22(37)13-20(36)25-31-9-8-21(32-25)40-5/h6-12H,13-14H2,1-5H3
• InChIKey: TVUDNMPBVAIXPY-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 113.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.44
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide?

The IUPAC name of 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide (CID 505229) is 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide?

The canonical SMILES for 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide is COc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2F)c2cc(C(=O)N(C)C)cc(C(=O)N(C)C)c2)n1.

What is the InChIKey of 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide?

The InChIKey is TVUDNMPBVAIXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2FN5O5/c1-33(2)26(38)16-10-17(27(39)34(3)4)12-18(11-16)35(14-15-6-7-19(28)23(29)24(15)30)22(37)13-20(36)25-31-9-8-21(32-25)40-5/h6-12H,13-14H2,1-5H3.

What are the key properties of 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide?

5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide has a molecular weight of 590.44 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 505229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).