6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenylanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one

C129H137N27O20S2 — CID 158950933

About 6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenylanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one

6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenylanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one (PubChem CID 158950933) has the molecular formula C129H137N27O20S2 and a molecular weight of 2449.82 g/mol. Its IUPAC name is 6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenylanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenylanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one
• PubChem CID: 158950933
• Molecular Formula: C129H137N27O20S2
• Molecular Weight: 2449.82 g/mol
• Exact Mass: 2448.00
• IUPAC Name: 6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenylanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one
• SMILES: COc1cccc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)c1.NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)cc1.NS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(-c5ccccc5)c4)n3)cc2N1CCN1CCOCC1
• InChI: InChI=1S/C30H29N5O3.C26H29N5O3.C25H27N5O4.2C24H26N6O5S/c36-29-21-38-28-10-9-24(20-27(28)35(29)14-13-34-15-17-37-18-16-34)26-11-12-31-30(33-26)32-25-8-4-7-23(19-25)22-5-2-1-3-6-22;1-18-13-19(2)15-21(14-18)28-26-27-6-5-22(29-26)20-3-4-24-23(16-20)31(25(32)17-34-24)8-7-30-9-11-33-12-10-30;1-32-20-4-2-3-19(16-20)27-25-26-8-7-21(28-25)18-5-6-23-22(15-18)30(24(31)17-34-23)10-9-29-11-13-33-14-12-29;25-36(32,33)19-4-2-18(3-5-19)27-24-26-8-7-20(28-24)17-1-6-22-21(15-17)30(23(31)16-35-22)10-9-29-11-13-34-14-12-29;25-36(32,33)19-3-1-2-18(15-19)27-24-26-7-6-20(28-24)17-4-5-22-21(14-17)30(23(31)16-35-22)9-8-29-10-12-34-13-11-29/h1-12,19-20H,13-18,21H2,(H,31,32,33);3-6,13-16H,7-12,17H2,1-2H3,(H,27,28,29);2-8,15-16H,9-14,17H2,1H3,(H,26,27,28);1-8,15H,9-14,16H2,(H2,25,32,33)(H,26,27,28);1-7,14-15H,8-13,16H2,(H2,25,32,33)(H,26,27,28)
• InChIKey: JLKMAZMHGJVPSX-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 528.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 34
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2449.82
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenylanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenylanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one (CID 158950933) is 6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenylanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenylanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenylanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one is COc1cccc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)c1.NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)cc1.NS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(-c5ccccc5)c4)n3)cc2N1CCN1CCOCC1.

What is the InChIKey of 6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenylanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one?

The InChIKey is JLKMAZMHGJVPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3.C26H29N5O3.C25H27N5O4.2C24H26N6O5S/c36-29-21-38-28-10-9-24(20-27(28)35(29)14-13-34-15-17-37-18-16-34)26-11-12-31-30(33-26)32-25-8-4-7-23(19-25)22-5-2-1-3-6-22;1-18-13-19(2)15-21(14-18)28-26-27-6-5-22(29-26)20-3-4-24-23(16-20)31(25(32)17-34-24)8-7-30-9-11-33-12-10-30;1-32-20-4-2-3-19(16-20)27-25-26-8-7-21(28-25)18-5-6-23-22(15-18)30(24(31)17-34-23)10-9-29-11-13-33-14-12-29;25-36(32,33)19-4-2-18(3-5-19)27-24-26-8-7-20(28-24)17-1-6-22-21(15-17)30(23(31)16-35-22)10-9-29-11-13-34-14-12-29;25-36(32,33)19-3-1-2-18(15-19)27-24-26-7-6-20(28-24)17-4-5-22-21(14-17)30(23(31)16-35-22)9-8-29-10-12-34-13-11-29/h1-12,19-20H,13-18,21H2,(H,31,32,33);3-6,13-16H,7-12,17H2,1-2H3,(H,27,28,29);2-8,15-16H,9-14,17H2,1H3,(H,26,27,28);1-8,15H,9-14,16H2,(H2,25,32,33)(H,26,27,28);1-7,14-15H,8-13,16H2,(H2,25,32,33)(H,26,27,28).

What are the key properties of 6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenylanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one?

6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenylanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one has a molecular weight of 2449.82 g/mol, XLogP of 14.31, 34 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one;3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-(2-morpholin-4-ylethyl)-6-[2-(3-phenylanilino)pyrimidin-4-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 158950933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).