1-[3-[4-[[2-(1,1-difluoroethyl)pyrimidin-5-yl]-methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C105H134F2N20O15S3 — CID 158064691

About 1-[3-[4-[[2-(1,1-difluoroethyl)pyrimidin-5-yl]-methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[[2-(1,1-difluoroethyl)pyrimidin-5-yl]-methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 158064691) has the molecular formula C105H134F2N20O15S3 and a molecular weight of 2050.55 g/mol. Its IUPAC name is 1-[3-[4-[[2-(1,1-difluoroethyl)pyrimidin-5-yl]-methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[[2-(1,1-difluoroethyl)pyrimidin-5-yl]-methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 158064691
• Molecular Formula: C105H134F2N20O15S3
• Molecular Weight: 2050.55 g/mol
• Exact Mass: 2048.95
• IUPAC Name: 1-[3-[4-[[2-(1,1-difluoroethyl)pyrimidin-5-yl]-methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: C=S1(=O)CCC(Cc2cc(-c3c(C)noc3C)nc(-c3cccc(OCC(O)CNC)c3)n2)CC1.C=S1(=O)CCC(Cc2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CC1.C=S1(=O)CCN(c2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CC1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N(C)c3cnc(C(C)(F)F)nc3)n2)c1
• InChI: InChI=1S/C27H31F2N7O3.C27H36N4O4S.C26H34N4O4S.C25H33N5O4S/c1-15-23(22-16(2)35-39-17(22)3)33-24(18-8-7-9-21(10-18)38-14-20(37)13-30-5)34-25(15)36(6)19-11-31-26(32-12-19)27(4,28)29;1-17-24(13-20-9-11-36(5,33)12-10-20)29-27(30-26(17)25-18(2)31-35-19(25)3)21-7-6-8-23(14-21)34-16-22(32)15-28-4;1-17-25(18(2)34-30-17)24-14-21(12-19-8-10-35(4,32)11-9-19)28-26(29-24)20-6-5-7-23(13-20)33-16-22(31)15-27-3;1-16-23(22-17(2)29-34-18(22)3)27-24(28-25(16)30-9-11-35(5,32)12-10-30)19-7-6-8-21(13-19)33-15-20(31)14-26-4/h7-12,20,30,37H,13-14H2,1-6H3;6-8,14,20,22,28,32H,5,9-13,15-16H2,1-4H3;5-7,13-14,19,22,27,31H,4,8-12,15-16H2,1-3H3;6-8,13,20,26,31H,5,9-12,14-15H2,1-4H3
• InChIKey: FLBRCWBNQRXLMN-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 456.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 36
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2050.55
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[2-(1,1-difluoroethyl)pyrimidin-5-yl]-methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-[[2-(1,1-difluoroethyl)pyrimidin-5-yl]-methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 158064691) is 1-[3-[4-[[2-(1,1-difluoroethyl)pyrimidin-5-yl]-methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-[[2-(1,1-difluoroethyl)pyrimidin-5-yl]-methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-[[2-(1,1-difluoroethyl)pyrimidin-5-yl]-methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is C=S1(=O)CCC(Cc2cc(-c3c(C)noc3C)nc(-c3cccc(OCC(O)CNC)c3)n2)CC1.C=S1(=O)CCC(Cc2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CC1.C=S1(=O)CCN(c2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CC1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N(C)c3cnc(C(C)(F)F)nc3)n2)c1.

What is the InChIKey of 1-[3-[4-[[2-(1,1-difluoroethyl)pyrimidin-5-yl]-methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is FLBRCWBNQRXLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O3.C27H36N4O4S.C26H34N4O4S.C25H33N5O4S/c1-15-23(22-16(2)35-39-17(22)3)33-24(18-8-7-9-21(10-18)38-14-20(37)13-30-5)34-25(15)36(6)19-11-31-26(32-12-19)27(4,28)29;1-17-24(13-20-9-11-36(5,33)12-10-20)29-27(30-26(17)25-18(2)31-35-19(25)3)21-7-6-8-23(14-21)34-16-22(32)15-28-4;1-17-25(18(2)34-30-17)24-14-21(12-19-8-10-35(4,32)11-9-19)28-26(29-24)20-6-5-7-23(13-20)33-16-22(31)15-27-3;1-16-23(22-17(2)29-34-18(22)3)27-24(28-25(16)30-9-11-35(5,32)12-10-30)19-7-6-8-21(13-19)33-15-20(31)14-26-4/h7-12,20,30,37H,13-14H2,1-6H3;6-8,14,20,22,28,32H,5,9-13,15-16H2,1-4H3;5-7,13-14,19,22,27,31H,4,8-12,15-16H2,1-3H3;6-8,13,20,26,31H,5,9-12,14-15H2,1-4H3.

What are the key properties of 1-[3-[4-[[2-(1,1-difluoroethyl)pyrimidin-5-yl]-methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-[4-[[2-(1,1-difluoroethyl)pyrimidin-5-yl]-methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 2050.55 g/mol, XLogP of 12.97, 36 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[2-(1,1-difluoroethyl)pyrimidin-5-yl]-methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(1-methylidene-1-oxothian-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 158064691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).