3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C22H16Cl2N6O2 — CID 138530442

About 3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one

3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138530442) has the molecular formula C22H16Cl2N6O2 and a molecular weight of 467.32 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

• Compound Name: 3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• PubChem CID: 138530442
• Molecular Formula: C22H16Cl2N6O2
• Molecular Weight: 467.32 g/mol
• Exact Mass: 466.07
• IUPAC Name: 3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• SMILES: Cc1cn(-c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2)cn1
• InChI: InChI=1S/C22H16Cl2N6O2/c1-13-10-29(11-26-13)15-7-5-14(6-8-15)27-22-25-9-16-20(28-22)32-12-30(21(16)31)19-17(23)3-2-4-18(19)24/h2-11H,12H2,1H3,(H,25,27,28)
• InChIKey: GZFYWTCYBUOPRX-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.32
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

The IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138530442) is 3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is Cc1cn(-c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2)cn1.

What is the InChIKey of 3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

The InChIKey is GZFYWTCYBUOPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N6O2/c1-13-10-29(11-26-13)15-7-5-14(6-8-15)27-22-25-9-16-20(28-22)32-12-30(21(16)31)19-17(23)3-2-4-18(19)24/h2-11H,12H2,1H3,(H,25,27,28).

What are the key properties of 3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 467.32 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138530442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).