6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-2-methylsulfonyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one

C25H22F6N4O4S — CID 22053555

About 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-2-methylsulfonyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one

6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-2-methylsulfonyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one (PubChem CID 22053555) has the molecular formula C25H22F6N4O4S and a molecular weight of 588.53 g/mol. Its IUPAC name is 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-2-methylsulfonyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one.

Molecular Properties

• Compound Name: 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-2-methylsulfonyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one
• PubChem CID: 22053555
• Molecular Formula: C25H22F6N4O4S
• Molecular Weight: 588.53 g/mol
• Exact Mass: 588.13
• IUPAC Name: 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-2-methylsulfonyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one
• SMILES: COc1ccccc1-c1nc(S(C)(=O)=O)nc2c1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCN2
• InChI: InChI=1S/C25H22F6N4O4S/c1-39-18-7-4-3-6-17(18)20-19-21(34-23(33-20)40(2,37)38)32-8-5-9-35(22(19)36)13-14-10-15(24(26,27)28)12-16(11-14)25(29,30)31/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,32,33,34)
• InChIKey: YEDPXUKNAIQWQK-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.53
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-2-methylsulfonyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one?

The IUPAC name of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-2-methylsulfonyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one (CID 22053555) is 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-2-methylsulfonyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one.

What is the SMILES notation for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-2-methylsulfonyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one?

The canonical SMILES for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-2-methylsulfonyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one is COc1ccccc1-c1nc(S(C)(=O)=O)nc2c1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCN2.

What is the InChIKey of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-2-methylsulfonyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one?

The InChIKey is YEDPXUKNAIQWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N4O4S/c1-39-18-7-4-3-6-17(18)20-19-21(34-23(33-20)40(2,37)38)32-8-5-9-35(22(19)36)13-14-10-15(24(26,27)28)12-16(11-14)25(29,30)31/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,32,33,34).

What are the key properties of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-2-methylsulfonyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one?

6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-2-methylsulfonyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one has a molecular weight of 588.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-2-methylsulfonyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one is sourced from PubChem (CID 22053555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).