8-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-5-methyl-5-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-e][1,3,5]oxadiazepin-7-one

C19H20F6N6O2 — CID 129190945

About 8-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-5-methyl-5-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-e][1,3,5]oxadiazepin-7-one

8-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-5-methyl-5-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-e][1,3,5]oxadiazepin-7-one (PubChem CID 129190945) has the molecular formula C19H20F6N6O2 and a molecular weight of 478.40 g/mol. Its IUPAC name is 8-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-5-methyl-5-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-e][1,3,5]oxadiazepin-7-one.

Molecular Properties

• Compound Name: 8-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-5-methyl-5-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-e][1,3,5]oxadiazepin-7-one
• PubChem CID: 129190945
• Molecular Formula: C19H20F6N6O2
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.16
• IUPAC Name: 8-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-5-methyl-5-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-e][1,3,5]oxadiazepin-7-one
• SMILES: CC1(C(F)(F)F)NCOCc2ccc(Nc3cc(NC(C4CC4)C(F)(F)F)ncn3)c(=O)n21
• InChI: InChI=1S/C19H20F6N6O2/c1-17(19(23,24)25)28-9-33-7-11-4-5-12(16(32)31(11)17)29-13-6-14(27-8-26-13)30-15(10-2-3-10)18(20,21)22/h4-6,8,10,15,28H,2-3,7,9H2,1H3,(H2,26,27,29,30)
• InChIKey: JVIFTCGTSUVLNH-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 93.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.40
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-5-methyl-5-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-e][1,3,5]oxadiazepin-7-one?

The IUPAC name of 8-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-5-methyl-5-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-e][1,3,5]oxadiazepin-7-one (CID 129190945) is 8-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-5-methyl-5-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-e][1,3,5]oxadiazepin-7-one.

What is the SMILES notation for 8-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-5-methyl-5-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-e][1,3,5]oxadiazepin-7-one?

The canonical SMILES for 8-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-5-methyl-5-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-e][1,3,5]oxadiazepin-7-one is CC1(C(F)(F)F)NCOCc2ccc(Nc3cc(NC(C4CC4)C(F)(F)F)ncn3)c(=O)n21.

What is the InChIKey of 8-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-5-methyl-5-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-e][1,3,5]oxadiazepin-7-one?

The InChIKey is JVIFTCGTSUVLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N6O2/c1-17(19(23,24)25)28-9-33-7-11-4-5-12(16(32)31(11)17)29-13-6-14(27-8-26-13)30-15(10-2-3-10)18(20,21)22/h4-6,8,10,15,28H,2-3,7,9H2,1H3,(H2,26,27,29,30).

What are the key properties of 8-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-5-methyl-5-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-e][1,3,5]oxadiazepin-7-one?

8-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-5-methyl-5-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-e][1,3,5]oxadiazepin-7-one has a molecular weight of 478.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-5-methyl-5-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-e][1,3,5]oxadiazepin-7-one is sourced from PubChem (CID 129190945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).