3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-bromo-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;5-bromo-4-chloro-2,6-dimethoxypyrimidine;3-(5-bromo-2,6-dimethoxypyrimidine-4-carbonyl)-5-methylbenzonitrile;3-(5-bromo-2,4-dioxo-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;4-chloro-2,6-dimethoxypyrimidine;tritiomethane

C87H71Br5Cl2F2N20O17 — CID 159029730

About 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-bromo-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;5-bromo-4-chloro-2,6-dimethoxypyrimidine;3-(5-bromo-2,6-dimethoxypyrimidine-4-carbonyl)-5-methylbenzonitrile;3-(5-bromo-2,4-dioxo-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;4-chloro-2,6-dimethoxypyrimidine;tritiomethane

3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-bromo-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;5-bromo-4-chloro-2,6-dimethoxypyrimidine;3-(5-bromo-2,6-dimethoxypyrimidine-4-carbonyl)-5-methylbenzonitrile;3-(5-bromo-2,4-dioxo-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;4-chloro-2,6-dimethoxypyrimidine;tritiomethane (PubChem CID 159029730) has the molecular formula C87H71Br5Cl2F2N20O17 and a molecular weight of 2179.08 g/mol. Its IUPAC name is 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-bromo-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;5-bromo-4-chloro-2,6-dimethoxypyrimidine;3-(5-bromo-2,6-dimethoxypyrimidine-4-carbonyl)-5-methylbenzonitrile;3-(5-bromo-2,4-dioxo-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;4-chloro-2,6-dimethoxypyrimidine;tritiomethane.

Molecular Properties

• Compound Name: 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-bromo-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;5-bromo-4-chloro-2,6-dimethoxypyrimidine;3-(5-bromo-2,6-dimethoxypyrimidine-4-carbonyl)-5-methylbenzonitrile;3-(5-bromo-2,4-dioxo-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;4-chloro-2,6-dimethoxypyrimidine;tritiomethane
• PubChem CID: 159029730
• Molecular Formula: C87H71Br5Cl2F2N20O17
• Molecular Weight: 2179.08 g/mol
• Exact Mass: 2172.07
• IUPAC Name: 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-bromo-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;5-bromo-4-chloro-2,6-dimethoxypyrimidine;3-(5-bromo-2,6-dimethoxypyrimidine-4-carbonyl)-5-methylbenzonitrile;3-(5-bromo-2,4-dioxo-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;4-chloro-2,6-dimethoxypyrimidine;tritiomethane
• SMILES: COc1cc(Cl)nc(OC)n1.COc1ccc(CNc2cc(Cn3c(C(=O)c4cc(C)cc(C#N)c4)c(Br)c(=O)[nH]c3=O)cc(F)n2)cc1.COc1nc(Cl)c(Br)c(OC)n1.COc1nc(OC)c(Br)c(C(=O)c2cc(C)cc(C#N)c2)n1.Cc1cc(C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2Br)c1.Cc1cc(C#N)cc(C(=O)c2c(Br)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1.[3H]C
• InChI: InChI=1S/C27H21BrFN5O4.C19H13BrFN5O3.C15H12BrN3O3.C13H8BrN3O3.C6H6BrClN2O2.C6H7ClN2O2.CH4/c1-15-7-17(12-30)9-19(8-15)25(35)24-23(28)26(36)33-27(37)34(24)14-18-10-21(29)32-22(11-18)31-13-16-3-5-20(38-2)6-4-16;1-9-2-10(7-22)4-12(3-9)17(27)16-15(20)18(28)25-19(29)26(16)8-11-5-13(21)24-14(23)6-11;1-8-4-9(7-17)6-10(5-8)13(20)12-11(16)14(21-2)19-15(18-12)22-3;1-6-2-7(5-15)4-8(3-6)11(18)10-9(14)12(19)17-13(20)16-10;1-11-5-3(7)4(8)9-6(10-5)12-2;1-10-5-3-4(7)8-6(9-5)11-2;/h3-11H,13-14H2,1-2H3,(H,31,32)(H,33,36,37);2-6H,8H2,1H3,(H2,23,24)(H,25,28,29);4-6H,1-3H3;2-4H,1H3,(H2,16,17,19,20);1-2H3;3H,1-2H3;1H4/i;;;;;;1T
• InChIKey: JUSPXDYRLYASRO-FLCFRILYSA-N
• XLogP: 13.39
• TPSA: 544.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2179.08
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-bromo-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;5-bromo-4-chloro-2,6-dimethoxypyrimidine;3-(5-bromo-2,6-dimethoxypyrimidine-4-carbonyl)-5-methylbenzonitrile;3-(5-bromo-2,4-dioxo-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;4-chloro-2,6-dimethoxypyrimidine;tritiomethane?

The IUPAC name of 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-bromo-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;5-bromo-4-chloro-2,6-dimethoxypyrimidine;3-(5-bromo-2,6-dimethoxypyrimidine-4-carbonyl)-5-methylbenzonitrile;3-(5-bromo-2,4-dioxo-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;4-chloro-2,6-dimethoxypyrimidine;tritiomethane (CID 159029730) is 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-bromo-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;5-bromo-4-chloro-2,6-dimethoxypyrimidine;3-(5-bromo-2,6-dimethoxypyrimidine-4-carbonyl)-5-methylbenzonitrile;3-(5-bromo-2,4-dioxo-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;4-chloro-2,6-dimethoxypyrimidine;tritiomethane.

What is the SMILES notation for 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-bromo-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;5-bromo-4-chloro-2,6-dimethoxypyrimidine;3-(5-bromo-2,6-dimethoxypyrimidine-4-carbonyl)-5-methylbenzonitrile;3-(5-bromo-2,4-dioxo-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;4-chloro-2,6-dimethoxypyrimidine;tritiomethane?

The canonical SMILES for 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-bromo-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;5-bromo-4-chloro-2,6-dimethoxypyrimidine;3-(5-bromo-2,6-dimethoxypyrimidine-4-carbonyl)-5-methylbenzonitrile;3-(5-bromo-2,4-dioxo-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;4-chloro-2,6-dimethoxypyrimidine;tritiomethane is COc1cc(Cl)nc(OC)n1.COc1ccc(CNc2cc(Cn3c(C(=O)c4cc(C)cc(C#N)c4)c(Br)c(=O)[nH]c3=O)cc(F)n2)cc1.COc1nc(Cl)c(Br)c(OC)n1.COc1nc(OC)c(Br)c(C(=O)c2cc(C)cc(C#N)c2)n1.Cc1cc(C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2Br)c1.Cc1cc(C#N)cc(C(=O)c2c(Br)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1.[3H]C.

What is the InChIKey of 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-bromo-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;5-bromo-4-chloro-2,6-dimethoxypyrimidine;3-(5-bromo-2,6-dimethoxypyrimidine-4-carbonyl)-5-methylbenzonitrile;3-(5-bromo-2,4-dioxo-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;4-chloro-2,6-dimethoxypyrimidine;tritiomethane?

The InChIKey is JUSPXDYRLYASRO-FLCFRILYSA-N. The full InChI is InChI=1S/C27H21BrFN5O4.C19H13BrFN5O3.C15H12BrN3O3.C13H8BrN3O3.C6H6BrClN2O2.C6H7ClN2O2.CH4/c1-15-7-17(12-30)9-19(8-15)25(35)24-23(28)26(36)33-27(37)34(24)14-18-10-21(29)32-22(11-18)31-13-16-3-5-20(38-2)6-4-16;1-9-2-10(7-22)4-12(3-9)17(27)16-15(20)18(28)25-19(29)26(16)8-11-5-13(21)24-14(23)6-11;1-8-4-9(7-17)6-10(5-8)13(20)12-11(16)14(21-2)19-15(18-12)22-3;1-6-2-7(5-15)4-8(3-6)11(18)10-9(14)12(19)17-13(20)16-10;1-11-5-3(7)4(8)9-6(10-5)12-2;1-10-5-3-4(7)8-6(9-5)11-2;/h3-11H,13-14H2,1-2H3,(H,31,32)(H,33,36,37);2-6H,8H2,1H3,(H2,23,24)(H,25,28,29);4-6H,1-3H3;2-4H,1H3,(H2,16,17,19,20);1-2H3;3H,1-2H3;1H4/i;;;;;;1T.

What are the key properties of 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-bromo-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;5-bromo-4-chloro-2,6-dimethoxypyrimidine;3-(5-bromo-2,6-dimethoxypyrimidine-4-carbonyl)-5-methylbenzonitrile;3-(5-bromo-2,4-dioxo-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;4-chloro-2,6-dimethoxypyrimidine;tritiomethane?

3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-bromo-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;5-bromo-4-chloro-2,6-dimethoxypyrimidine;3-(5-bromo-2,6-dimethoxypyrimidine-4-carbonyl)-5-methylbenzonitrile;3-(5-bromo-2,4-dioxo-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;4-chloro-2,6-dimethoxypyrimidine;tritiomethane has a molecular weight of 2179.08 g/mol, XLogP of 13.39, 22 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-bromo-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;5-bromo-4-chloro-2,6-dimethoxypyrimidine;3-(5-bromo-2,6-dimethoxypyrimidine-4-carbonyl)-5-methylbenzonitrile;3-(5-bromo-2,4-dioxo-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;4-chloro-2,6-dimethoxypyrimidine;tritiomethane is sourced from PubChem (CID 159029730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).