8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one

C25H23F4N5O2 — CID 139409794

About 8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one

8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one (PubChem CID 139409794) has the molecular formula C25H23F4N5O2 and a molecular weight of 501.48 g/mol. Its IUPAC name is 8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one
• PubChem CID: 139409794
• Molecular Formula: C25H23F4N5O2
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.18
• IUPAC Name: 8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one
• SMILES: CC(C)N1C(=O)COc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3C(F)(F)F)cc21
• InChI: InChI=1S/C25H23F4N5O2/c1-13(2)34-20-9-16(8-19(26)23(20)36-12-21(34)35)22-18(25(27,28)29)11-31-24(33-22)32-17-4-3-15-10-30-6-5-14(15)7-17/h3-4,7-9,11,13,30H,5-6,10,12H2,1-2H3,(H,31,32,33)
• InChIKey: NEBFWKIXKUMHOC-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one?

The IUPAC name of 8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one (CID 139409794) is 8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one.

What is the SMILES notation for 8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one?

The canonical SMILES for 8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one is CC(C)N1C(=O)COc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3C(F)(F)F)cc21.

What is the InChIKey of 8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one?

The InChIKey is NEBFWKIXKUMHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O2/c1-13(2)34-20-9-16(8-19(26)23(20)36-12-21(34)35)22-18(25(27,28)29)11-31-24(33-22)32-17-4-3-15-10-30-6-5-14(15)7-17/h3-4,7-9,11,13,30H,5-6,10,12H2,1-2H3,(H,31,32,33).

What are the key properties of 8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one?

8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one has a molecular weight of 501.48 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 139409794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).