2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate

C18H16ClF6N3O3S — CID 87781349

About 2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate

2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate (PubChem CID 87781349) has the molecular formula C18H16ClF6N3O3S and a molecular weight of 503.85 g/mol. Its IUPAC name is 2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate
• PubChem CID: 87781349
• Molecular Formula: C18H16ClF6N3O3S
• Molecular Weight: 503.85 g/mol
• Exact Mass: 503.05
• IUPAC Name: 2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate
• SMILES: Cc1nc(Cl)c2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2CCOS(C)(=O)=O
• InChI: InChI=1S/C18H16ClF6N3O3S/c1-9-26-15(19)14-10(5-6-31-32(2,29)30)8-28(16(14)27-9)13-4-3-11(17(20,21)22)7-12(13)18(23,24)25/h3-4,7,10H,5-6,8H2,1-2H3
• InChIKey: QSAWTXQIFCAYAX-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 72.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.85
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate?

The IUPAC name of 2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate (CID 87781349) is 2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate is Cc1nc(Cl)c2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2CCOS(C)(=O)=O.

What is the InChIKey of 2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate?

The InChIKey is QSAWTXQIFCAYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF6N3O3S/c1-9-26-15(19)14-10(5-6-31-32(2,29)30)8-28(16(14)27-9)13-4-3-11(17(20,21)22)7-12(13)18(23,24)25/h3-4,7,10H,5-6,8H2,1-2H3.

What are the key properties of 2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate?

2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate has a molecular weight of 503.85 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate is sourced from PubChem (CID 87781349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).