3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C49H48Cl4N10O6 — CID 159665497

About 3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one

3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 159665497) has the molecular formula C49H48Cl4N10O6 and a molecular weight of 1014.80 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

• Compound Name: 3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• PubChem CID: 159665497
• Molecular Formula: C49H48Cl4N10O6
• Molecular Weight: 1014.80 g/mol
• Exact Mass: 1012.25
• IUPAC Name: 3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• SMILES: CN1CCC(c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2CO)CC1.O=C1c2cnc(Nc3ccc(C4CCNCC4)c(CO)c3)nc2OCN1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C25H25Cl2N5O3.C24H23Cl2N5O3/c1-31-9-7-15(8-10-31)18-6-5-17(11-16(18)13-33)29-25-28-12-19-23(30-25)35-14-32(24(19)34)22-20(26)3-2-4-21(22)27;25-19-2-1-3-20(26)21(19)31-13-34-22-18(23(31)33)11-28-24(30-22)29-16-4-5-17(15(10-16)12-32)14-6-8-27-9-7-14/h2-6,11-12,15,33H,7-10,13-14H2,1H3,(H,28,29,30);1-5,10-11,14,27,32H,6-9,12-13H2,(H,28,29,30)
• InChIKey: MTISTWHZFXGSBM-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 190.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.80
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 159665497) is 3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

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

The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is CN1CCC(c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2CO)CC1.O=C1c2cnc(Nc3ccc(C4CCNCC4)c(CO)c3)nc2OCN1c1c(Cl)cccc1Cl.

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

The InChIKey is MTISTWHZFXGSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O3.C24H23Cl2N5O3/c1-31-9-7-15(8-10-31)18-6-5-17(11-16(18)13-33)29-25-28-12-19-23(30-25)35-14-32(24(19)34)22-20(26)3-2-4-21(22)27;25-19-2-1-3-20(26)21(19)31-13-34-22-18(23(31)33)11-28-24(30-22)29-16-4-5-17(15(10-16)12-32)14-6-8-27-9-7-14/h2-6,11-12,15,33H,7-10,13-14H2,1H3,(H,28,29,30);1-5,10-11,14,27,32H,6-9,12-13H2,(H,28,29,30).

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

3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 1014.80 g/mol, XLogP of 9.31, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 159665497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).