N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide

C23H19F3N6O4 — CID 134224388

About N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide

N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 134224388) has the molecular formula C23H19F3N6O4 and a molecular weight of 500.44 g/mol. Its IUPAC name is N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 134224388
• Molecular Formula: C23H19F3N6O4
• Molecular Weight: 500.44 g/mol
• Exact Mass: 500.14
• IUPAC Name: N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: CN(C)C(=O)C(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)NC(=O)CO3)ncc1C(F)(F)F
• InChI: InChI=1S/C23H19F3N6O4/c1-32(2)21(35)19(34)13-5-3-4-6-15(13)30-20-14(23(24,25)26)10-27-22(31-20)28-12-7-8-17-16(9-12)29-18(33)11-36-17/h3-10H,11H2,1-2H3,(H,29,33)(H2,27,28,30,31)
• InChIKey: NDMDAHFSMZYSBH-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.44
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide?

The IUPAC name of N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide (CID 134224388) is N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide.

What is the SMILES notation for N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide?

The canonical SMILES for N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide is CN(C)C(=O)C(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)NC(=O)CO3)ncc1C(F)(F)F.

What is the InChIKey of N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide?

The InChIKey is NDMDAHFSMZYSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O4/c1-32(2)21(35)19(34)13-5-3-4-6-15(13)30-20-14(23(24,25)26)10-27-22(31-20)28-12-7-8-17-16(9-12)29-18(33)11-36-17/h3-10H,11H2,1-2H3,(H,29,33)(H2,27,28,30,31).

What are the key properties of N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide?

N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 500.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 134224388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).