4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one

C25H26BrF3N5O4P — CID 58292897

About 4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one

4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one (PubChem CID 58292897) has the molecular formula C25H26BrF3N5O4P and a molecular weight of 628.39 g/mol. Its IUPAC name is 4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
• PubChem CID: 58292897
• Molecular Formula: C25H26BrF3N5O4P
• Molecular Weight: 628.39 g/mol
• Exact Mass: 627.09
• IUPAC Name: 4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(Br)c4c3C(=O)N(C)C4)n2)cc1)OCC
• InChI: InChI=1S/C25H26BrF3N5O4P/c1-4-37-39(36,38-5-2)14-15-6-8-16(9-7-15)31-24-30-12-18(25(27,28)29)22(33-24)32-20-11-10-19(26)17-13-34(3)23(35)21(17)20/h6-12H,4-5,13-14H2,1-3H3,(H2,30,31,32,33)
• InChIKey: MITLOALYULJIKO-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.39
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?

The IUPAC name of 4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one (CID 58292897) is 4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(Br)c4c3C(=O)N(C)C4)n2)cc1)OCC.

What is the InChIKey of 4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?

The InChIKey is MITLOALYULJIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrF3N5O4P/c1-4-37-39(36,38-5-2)14-15-6-8-16(9-7-15)31-24-30-12-18(25(27,28)29)22(33-24)32-20-11-10-19(26)17-13-34(3)23(35)21(17)20/h6-12H,4-5,13-14H2,1-3H3,(H2,30,31,32,33).

What are the key properties of 4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?

4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one has a molecular weight of 628.39 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 58292897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).