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

C24H24Cl2N6O3 — CID 138531548

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

3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-[(2S)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138531548) has the molecular formula C24H24Cl2N6O3 and a molecular weight of 515.40 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-[(2S)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

• Compound Name: 3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-[(2S)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• PubChem CID: 138531548
• Molecular Formula: C24H24Cl2N6O3
• Molecular Weight: 515.40 g/mol
• Exact Mass: 514.13
• IUPAC Name: 3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-[(2S)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• SMILES: C[C@H]1CNCCN1c1ccc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc1CO
• InChI: InChI=1S/C24H24Cl2N6O3/c1-14-10-27-7-8-31(14)20-6-5-16(9-15(20)12-33)29-24-28-11-17-22(30-24)35-13-32(23(17)34)21-18(25)3-2-4-19(21)26/h2-6,9,11,14,27,33H,7-8,10,12-13H2,1H3,(H,28,29,30)/t14-/m0/s1
• InChIKey: OICRVGKFILABIY-AWEZNQCLSA-N
• XLogP: 3.81
• TPSA: 102.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.40
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-[(2S)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138531548) is 3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-[(2S)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

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

The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-[(2S)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is C[C@H]1CNCCN1c1ccc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc1CO.

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

The InChIKey is OICRVGKFILABIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24Cl2N6O3/c1-14-10-27-7-8-31(14)20-6-5-16(9-15(20)12-33)29-24-28-11-17-22(30-24)35-13-32(23(17)34)21-18(25)3-2-4-19(21)26/h2-6,9,11,14,27,33H,7-8,10,12-13H2,1H3,(H,28,29,30)/t14-/m0/s1.

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

3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-[(2S)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 515.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-[(2S)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138531548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).