8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one

C23H21BrF6N4O2 — CID 163365684

About 8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one

8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 163365684) has the molecular formula C23H21BrF6N4O2 and a molecular weight of 579.34 g/mol. Its IUPAC name is 8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 163365684
• Molecular Formula: C23H21BrF6N4O2
• Molecular Weight: 579.34 g/mol
• Exact Mass: 578.08
• IUPAC Name: 8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3(C(F)(F)F)CCOC3)c(=O)c(Br)c2n1
• InChI: InChI=1S/C23H21BrF6N4O2/c1-11-14(5-4-6-16(11)22(25,26)27)12(2)31-19-15-9-34(21(23(28,29)30)7-8-36-10-21)20(35)17(24)18(15)32-13(3)33-19/h4-6,9,12H,7-8,10H2,1-3H3,(H,31,32,33)/t12-,21?/m1/s1
• InChIKey: YFXHNBODROXGKF-FXADVQPWSA-N
• XLogP: 6.04
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.34
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one (CID 163365684) is 8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3(C(F)(F)F)CCOC3)c(=O)c(Br)c2n1.

What is the InChIKey of 8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?

The InChIKey is YFXHNBODROXGKF-FXADVQPWSA-N. The full InChI is InChI=1S/C23H21BrF6N4O2/c1-11-14(5-4-6-16(11)22(25,26)27)12(2)31-19-15-9-34(21(23(28,29)30)7-8-36-10-21)20(35)17(24)18(15)32-13(3)33-19/h4-6,9,12H,7-8,10H2,1-3H3,(H,31,32,33)/t12-,21?/m1/s1.

What are the key properties of 8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?

8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 579.34 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 163365684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).