(6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one

C20H23F8N5O3 — CID 143301900

About (6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one

(6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one (PubChem CID 143301900) has the molecular formula C20H23F8N5O3 and a molecular weight of 533.42 g/mol. Its IUPAC name is (6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one.

Molecular Properties

• Compound Name: (6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one
• PubChem CID: 143301900
• Molecular Formula: C20H23F8N5O3
• Molecular Weight: 533.42 g/mol
• Exact Mass: 533.17
• IUPAC Name: (6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one
• SMILES: CN[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)C(F)(F)F)nc2C(F)(F)F)C1)CN1C[C@H](C)OCC1=O
• InChI: InChI=1S/C20H23F8N5O3/c1-10-6-33(15(35)9-36-10)7-11(29-2)5-14(34)32-4-3-12-13(8-32)30-17(18(21,22)20(26,27)28)31-16(12)19(23,24)25/h10-11,29H,3-9H2,1-2H3/t10-,11-/m0/s1
• InChIKey: HTBRXOCLQHNEAT-QWRGUYRKSA-N
• XLogP: 2.26
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.42
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one?

The IUPAC name of (6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one (CID 143301900) is (6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one.

What is the SMILES notation for (6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one?

The canonical SMILES for (6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one is CN[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)C(F)(F)F)nc2C(F)(F)F)C1)CN1C[C@H](C)OCC1=O.

What is the InChIKey of (6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one?

The InChIKey is HTBRXOCLQHNEAT-QWRGUYRKSA-N. The full InChI is InChI=1S/C20H23F8N5O3/c1-10-6-33(15(35)9-36-10)7-11(29-2)5-14(34)32-4-3-12-13(8-32)30-17(18(21,22)20(26,27)28)31-16(12)19(23,24)25/h10-11,29H,3-9H2,1-2H3/t10-,11-/m0/s1.

What are the key properties of (6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one?

(6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one has a molecular weight of 533.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one is sourced from PubChem (CID 143301900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).