6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-10-methyl-2-methylsulfanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]diazocin-5-one

C19H17ClF6N4OS — CID 22053600

About 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-10-methyl-2-methylsulfanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]diazocin-5-one

6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-10-methyl-2-methylsulfanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]diazocin-5-one (PubChem CID 22053600) has the molecular formula C19H17ClF6N4OS and a molecular weight of 498.88 g/mol. Its IUPAC name is 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-10-methyl-2-methylsulfanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]diazocin-5-one.

Molecular Properties

• Compound Name: 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-10-methyl-2-methylsulfanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]diazocin-5-one
• PubChem CID: 22053600
• Molecular Formula: C19H17ClF6N4OS
• Molecular Weight: 498.88 g/mol
• Exact Mass: 498.07
• IUPAC Name: 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-10-methyl-2-methylsulfanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]diazocin-5-one
• SMILES: CSc1nc(Cl)c2c(n1)N(C)CCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
• InChI: InChI=1S/C19H17ClF6N4OS/c1-29-4-3-5-30(16(31)13-14(20)27-17(32-2)28-15(13)29)9-10-6-11(18(21,22)23)8-12(7-10)19(24,25)26/h6-8H,3-5,9H2,1-2H3
• InChIKey: NXGVMLSGZSVNRK-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.88
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-10-methyl-2-methylsulfanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]diazocin-5-one?

The IUPAC name of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-10-methyl-2-methylsulfanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]diazocin-5-one (CID 22053600) is 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-10-methyl-2-methylsulfanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]diazocin-5-one.

What is the SMILES notation for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-10-methyl-2-methylsulfanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]diazocin-5-one?

The canonical SMILES for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-10-methyl-2-methylsulfanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]diazocin-5-one is CSc1nc(Cl)c2c(n1)N(C)CCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.

What is the InChIKey of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-10-methyl-2-methylsulfanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]diazocin-5-one?

The InChIKey is NXGVMLSGZSVNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF6N4OS/c1-29-4-3-5-30(16(31)13-14(20)27-17(32-2)28-15(13)29)9-10-6-11(18(21,22)23)8-12(7-10)19(24,25)26/h6-8H,3-5,9H2,1-2H3.

What are the key properties of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-10-methyl-2-methylsulfanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]diazocin-5-one?

6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-10-methyl-2-methylsulfanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]diazocin-5-one has a molecular weight of 498.88 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-10-methyl-2-methylsulfanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]diazocin-5-one is sourced from PubChem (CID 22053600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).