3-(2,6-dichlorophenyl)-7-[3-(methylaminomethyl)-4-morpholin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C24H24Cl2N6O3 — CID 155205474

About 3-(2,6-dichlorophenyl)-7-[3-(methylaminomethyl)-4-morpholin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one

3-(2,6-dichlorophenyl)-7-[3-(methylaminomethyl)-4-morpholin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 155205474) has the molecular formula C24H24Cl2N6O3 and a molecular weight of 515.40 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[3-(methylaminomethyl)-4-morpholin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

• Compound Name: 3-(2,6-dichlorophenyl)-7-[3-(methylaminomethyl)-4-morpholin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• PubChem CID: 155205474
• Molecular Formula: C24H24Cl2N6O3
• Molecular Weight: 515.40 g/mol
• Exact Mass: 514.13
• IUPAC Name: 3-(2,6-dichlorophenyl)-7-[3-(methylaminomethyl)-4-morpholin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• SMILES: CNCc1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)ccc1N1CCOCC1
• InChI: InChI=1S/C24H24Cl2N6O3/c1-27-12-15-11-16(5-6-20(15)31-7-9-34-10-8-31)29-24-28-13-17-22(30-24)35-14-32(23(17)33)21-18(25)3-2-4-19(21)26/h2-6,11,13,27H,7-10,12,14H2,1H3,(H,28,29,30)
• InChIKey: DMGAMVIVQBELBX-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.40
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(2,6-dichlorophenyl)-7-[3-(methylaminomethyl)-4-morpholin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 155205474) is 3-(2,6-dichlorophenyl)-7-[3-(methylaminomethyl)-4-morpholin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

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

The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[3-(methylaminomethyl)-4-morpholin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is CNCc1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)ccc1N1CCOCC1.

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

The InChIKey is DMGAMVIVQBELBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O3/c1-27-12-15-11-16(5-6-20(15)31-7-9-34-10-8-31)29-24-28-13-17-22(30-24)35-14-32(23(17)33)21-18(25)3-2-4-19(21)26/h2-6,11,13,27H,7-10,12,14H2,1H3,(H,28,29,30).

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

3-(2,6-dichlorophenyl)-7-[3-(methylaminomethyl)-4-morpholin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 515.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichlorophenyl)-7-[3-(methylaminomethyl)-4-morpholin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 155205474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).