(7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-7H-pteridin-6-one

C20H23F3N6O2 — CID 161309292

About (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-7H-pteridin-6-one

(7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-7H-pteridin-6-one (PubChem CID 161309292) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-7H-pteridin-6-one.

Molecular Properties

• Compound Name: (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-7H-pteridin-6-one
• PubChem CID: 161309292
• Molecular Formula: C20H23F3N6O2
• Molecular Weight: 436.44 g/mol
• Exact Mass: 436.18
• IUPAC Name: (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-7H-pteridin-6-one
• SMILES: Cc1nc(CC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1N(C)C(=O)[C@H](C)N2C
• InChI: InChI=1S/C20H23F3N6O2/c1-10-16-17(28(3)11(2)18(30)29(16)4)27-15(26-10)7-12-5-13(6-12)31-14-8-24-19(25-9-14)20(21,22)23/h8-9,11-13H,5-7H2,1-4H3/t11-,12?,13?/m0/s1
• InChIKey: VIRCVVSSXUCEQV-HIFPTAJRSA-N
• XLogP: 2.80
• TPSA: 84.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.44
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-7H-pteridin-6-one?

The IUPAC name of (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-7H-pteridin-6-one (CID 161309292) is (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-7H-pteridin-6-one.

What is the SMILES notation for (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-7H-pteridin-6-one?

The canonical SMILES for (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-7H-pteridin-6-one is Cc1nc(CC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1N(C)C(=O)[C@H](C)N2C.

What is the InChIKey of (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-7H-pteridin-6-one?

The InChIKey is VIRCVVSSXUCEQV-HIFPTAJRSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-10-16-17(28(3)11(2)18(30)29(16)4)27-15(26-10)7-12-5-13(6-12)31-14-8-24-19(25-9-14)20(21,22)23/h8-9,11-13H,5-7H2,1-4H3/t11-,12?,13?/m0/s1.

What are the key properties of (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-7H-pteridin-6-one?

(7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-7H-pteridin-6-one has a molecular weight of 436.44 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-7H-pteridin-6-one is sourced from PubChem (CID 161309292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).