1-[3,5-dichloro-4-[(5,5-dimethyl-4-oxo-3,6,7,8-tetrahydrophthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;2-[3,5-dichloro-4-[(6-methylidene-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione;1-[3,5-dichloro-4-[(5-methyl-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;molecular hydrogen

C61H59Cl6N13O11 — CID 158387382

About 1-[3,5-dichloro-4-[(5,5-dimethyl-4-oxo-3,6,7,8-tetrahydrophthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;2-[3,5-dichloro-4-[(6-methylidene-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione;1-[3,5-dichloro-4-[(5-methyl-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;molecular hydrogen

1-[3,5-dichloro-4-[(5,5-dimethyl-4-oxo-3,6,7,8-tetrahydrophthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;2-[3,5-dichloro-4-[(6-methylidene-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione;1-[3,5-dichloro-4-[(5-methyl-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;molecular hydrogen (PubChem CID 158387382) has the molecular formula C61H59Cl6N13O11 and a molecular weight of 1362.94 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-[(5,5-dimethyl-4-oxo-3,6,7,8-tetrahydrophthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;2-[3,5-dichloro-4-[(6-methylidene-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione;1-[3,5-dichloro-4-[(5-methyl-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[3,5-dichloro-4-[(5,5-dimethyl-4-oxo-3,6,7,8-tetrahydrophthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;2-[3,5-dichloro-4-[(6-methylidene-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione;1-[3,5-dichloro-4-[(5-methyl-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;molecular hydrogen
• PubChem CID: 158387382
• Molecular Formula: C61H59Cl6N13O11
• Molecular Weight: 1362.94 g/mol
• Exact Mass: 1359.26
• IUPAC Name: 1-[3,5-dichloro-4-[(5,5-dimethyl-4-oxo-3,6,7,8-tetrahydrophthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;2-[3,5-dichloro-4-[(6-methylidene-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione;1-[3,5-dichloro-4-[(5-methyl-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;molecular hydrogen
• SMILES: C=C1NN=C(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)C2=C1C1CCC2CC1.Cc1cn(-c2cc(Cl)c(Oc3n[nH]c(=O)c4c3CCCC4(C)C)c(Cl)c2)c(=O)[nH]c1=O.Cc1cn(-c2cc(Cl)c(Oc3n[nH]c(=O)c4c3CCCC4C)c(Cl)c2)c(=O)[nH]c1=O.[H][H].[H][H]
• InChI: InChI=1S/C21H20Cl2N4O4.C20H17Cl2N5O3.C20H18Cl2N4O4.2H2/c1-10-9-27(20(30)24-17(10)28)11-7-13(22)16(14(23)8-11)31-19-12-5-4-6-21(2,3)15(12)18(29)25-26-19;1-9-16-10-2-4-11(5-3-10)17(16)19(26-25-9)30-18-13(21)6-12(7-14(18)22)27-20(29)24-15(28)8-23-27;1-9-4-3-5-12-15(9)18(28)24-25-19(12)30-16-13(21)6-11(7-14(16)22)26-8-10(2)17(27)23-20(26)29;;/h7-9H,4-6H2,1-3H3,(H,25,29)(H,24,28,30);6-8,10-11,25H,1-5H2,(H,24,28,29);6-9H,3-5H2,1-2H3,(H,24,28)(H,23,27,29);2*1H
• InChIKey: GWNLIERHLGOYCP-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 321.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1362.94
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-[(5,5-dimethyl-4-oxo-3,6,7,8-tetrahydrophthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;2-[3,5-dichloro-4-[(6-methylidene-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione;1-[3,5-dichloro-4-[(5-methyl-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;molecular hydrogen?

The IUPAC name of 1-[3,5-dichloro-4-[(5,5-dimethyl-4-oxo-3,6,7,8-tetrahydrophthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;2-[3,5-dichloro-4-[(6-methylidene-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione;1-[3,5-dichloro-4-[(5-methyl-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;molecular hydrogen (CID 158387382) is 1-[3,5-dichloro-4-[(5,5-dimethyl-4-oxo-3,6,7,8-tetrahydrophthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;2-[3,5-dichloro-4-[(6-methylidene-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione;1-[3,5-dichloro-4-[(5-methyl-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;molecular hydrogen.

What is the SMILES notation for 1-[3,5-dichloro-4-[(5,5-dimethyl-4-oxo-3,6,7,8-tetrahydrophthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;2-[3,5-dichloro-4-[(6-methylidene-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione;1-[3,5-dichloro-4-[(5-methyl-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;molecular hydrogen?

The canonical SMILES for 1-[3,5-dichloro-4-[(5,5-dimethyl-4-oxo-3,6,7,8-tetrahydrophthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;2-[3,5-dichloro-4-[(6-methylidene-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione;1-[3,5-dichloro-4-[(5-methyl-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;molecular hydrogen is C=C1NN=C(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)C2=C1C1CCC2CC1.Cc1cn(-c2cc(Cl)c(Oc3n[nH]c(=O)c4c3CCCC4(C)C)c(Cl)c2)c(=O)[nH]c1=O.Cc1cn(-c2cc(Cl)c(Oc3n[nH]c(=O)c4c3CCCC4C)c(Cl)c2)c(=O)[nH]c1=O.[H][H].[H][H].

What is the InChIKey of 1-[3,5-dichloro-4-[(5,5-dimethyl-4-oxo-3,6,7,8-tetrahydrophthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;2-[3,5-dichloro-4-[(6-methylidene-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione;1-[3,5-dichloro-4-[(5-methyl-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;molecular hydrogen?

The InChIKey is GWNLIERHLGOYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O4.C20H17Cl2N5O3.C20H18Cl2N4O4.2H2/c1-10-9-27(20(30)24-17(10)28)11-7-13(22)16(14(23)8-11)31-19-12-5-4-6-21(2,3)15(12)18(29)25-26-19;1-9-16-10-2-4-11(5-3-10)17(16)19(26-25-9)30-18-13(21)6-12(7-14(18)22)27-20(29)24-15(28)8-23-27;1-9-4-3-5-12-15(9)18(28)24-25-19(12)30-16-13(21)6-11(7-14(16)22)26-8-10(2)17(27)23-20(26)29;;/h7-9H,4-6H2,1-3H3,(H,25,29)(H,24,28,30);6-8,10-11,25H,1-5H2,(H,24,28,29);6-9H,3-5H2,1-2H3,(H,24,28)(H,23,27,29);2*1H.

What are the key properties of 1-[3,5-dichloro-4-[(5,5-dimethyl-4-oxo-3,6,7,8-tetrahydrophthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;2-[3,5-dichloro-4-[(6-methylidene-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione;1-[3,5-dichloro-4-[(5-methyl-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;molecular hydrogen?

1-[3,5-dichloro-4-[(5,5-dimethyl-4-oxo-3,6,7,8-tetrahydrophthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;2-[3,5-dichloro-4-[(6-methylidene-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione;1-[3,5-dichloro-4-[(5-methyl-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;molecular hydrogen has a molecular weight of 1362.94 g/mol, XLogP of 10.73, 8 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dichloro-4-[(5,5-dimethyl-4-oxo-3,6,7,8-tetrahydrophthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;2-[3,5-dichloro-4-[(6-methylidene-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione;1-[3,5-dichloro-4-[(5-methyl-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-5-methylpyrimidine-2,4-dione;molecular hydrogen is sourced from PubChem (CID 158387382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).