5-(4-chloro-3-methylphenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;bis(5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione)

C67H51ClF15N23O6 — CID 157221502

About 5-(4-chloro-3-methylphenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;bis(5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione)

5-(4-chloro-3-methylphenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;bis(5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione) (PubChem CID 157221502) has the molecular formula C67H51ClF15N23O6 and a molecular weight of 1594.72 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;bis(5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione).

Molecular Properties

• Compound Name: 5-(4-chloro-3-methylphenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;bis(5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione)
• PubChem CID: 157221502
• Molecular Formula: C67H51ClF15N23O6
• Molecular Weight: 1594.72 g/mol
• Exact Mass: 1593.38
• IUPAC Name: 5-(4-chloro-3-methylphenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;bis(5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione)
• SMILES: Cc1cc(C2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCC(F)(F)C(F)(F)F)n4)[nH]c(=O)c32)ccc1Cl.Cc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCC(F)(F)C(F)(F)F)n4)[nH]c(=O)c32)nc1.Cc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCC(F)(F)C(F)(F)F)n4)[nH]c(=O)c32)nc1
• InChI: InChI=1S/C23H17ClF5N7O2.2C22H17F5N8O2/c1-10-7-11(3-4-12(10)24)21(2)15-17(35-20(21)38)33-16(34-19(15)37)14-8-36-18(30-9-31-36)13(32-14)5-6-22(25,26)23(27,28)29;2*1-10-3-4-13(28-7-10)20(2)14-16(34-19(20)37)32-15(33-18(14)36)12-8-35-17(29-9-30-35)11(31-12)5-6-21(23,24)22(25,26)27/h3-4,7-9H,5-6H2,1-2H3,(H2,33,34,35,37,38);2*3-4,7-9H,5-6H2,1-2H3,(H2,32,33,34,36,37)
• InChIKey: ATAVWWRSIWGZEW-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 379.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1594.72
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylphenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;bis(5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione)?

The IUPAC name of 5-(4-chloro-3-methylphenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;bis(5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione) (CID 157221502) is 5-(4-chloro-3-methylphenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;bis(5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione).

What is the SMILES notation for 5-(4-chloro-3-methylphenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;bis(5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione)?

The canonical SMILES for 5-(4-chloro-3-methylphenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;bis(5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione) is Cc1cc(C2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCC(F)(F)C(F)(F)F)n4)[nH]c(=O)c32)ccc1Cl.Cc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCC(F)(F)C(F)(F)F)n4)[nH]c(=O)c32)nc1.Cc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCC(F)(F)C(F)(F)F)n4)[nH]c(=O)c32)nc1.

What is the InChIKey of 5-(4-chloro-3-methylphenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;bis(5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione)?

The InChIKey is ATAVWWRSIWGZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF5N7O2.2C22H17F5N8O2/c1-10-7-11(3-4-12(10)24)21(2)15-17(35-20(21)38)33-16(34-19(15)37)14-8-36-18(30-9-31-36)13(32-14)5-6-22(25,26)23(27,28)29;2*1-10-3-4-13(28-7-10)20(2)14-16(34-19(20)37)32-15(33-18(14)36)12-8-35-17(29-9-30-35)11(31-12)5-6-21(23,24)22(25,26)27/h3-4,7-9H,5-6H2,1-2H3,(H2,33,34,35,37,38);2*3-4,7-9H,5-6H2,1-2H3,(H2,32,33,34,36,37).

What are the key properties of 5-(4-chloro-3-methylphenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;bis(5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione)?

5-(4-chloro-3-methylphenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;bis(5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione) has a molecular weight of 1594.72 g/mol, XLogP of 10.16, 15 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chloro-3-methylphenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;bis(5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione) is sourced from PubChem (CID 157221502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).