N-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-(3-cyano-5-methylphenyl)acetamide;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dichloro-5-propan-2-ylpyrimidin-4-yl)carbamate;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)carbamate;N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide;N-(3-cyano-5-methylphenyl)-N-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide

C113H122Cl2F2N24O16 — CID 159855406

About N-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-(3-cyano-5-methylphenyl)acetamide;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dichloro-5-propan-2-ylpyrimidin-4-yl)carbamate;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)carbamate;N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide;N-(3-cyano-5-methylphenyl)-N-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide

N-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-(3-cyano-5-methylphenyl)acetamide;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dichloro-5-propan-2-ylpyrimidin-4-yl)carbamate;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)carbamate;N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide;N-(3-cyano-5-methylphenyl)-N-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide (PubChem CID 159855406) has the molecular formula C113H122Cl2F2N24O16 and a molecular weight of 2181.27 g/mol. Its IUPAC name is N-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-(3-cyano-5-methylphenyl)acetamide;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dichloro-5-propan-2-ylpyrimidin-4-yl)carbamate;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)carbamate;N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide;N-(3-cyano-5-methylphenyl)-N-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-(3-cyano-5-methylphenyl)acetamide;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dichloro-5-propan-2-ylpyrimidin-4-yl)carbamate;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)carbamate;N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide;N-(3-cyano-5-methylphenyl)-N-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide
• PubChem CID: 159855406
• Molecular Formula: C113H122Cl2F2N24O16
• Molecular Weight: 2181.27 g/mol
• Exact Mass: 2178.88
• IUPAC Name: N-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-(3-cyano-5-methylphenyl)acetamide;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dichloro-5-propan-2-ylpyrimidin-4-yl)carbamate;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)carbamate;N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide;N-(3-cyano-5-methylphenyl)-N-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide
• SMILES: CC(=O)N(c1cc(C)cc(C#N)c1)c1[nH]c(=O)[nH]c(=O)c1C(C)C.CC(=O)N(c1cc(C)cc(C#N)c1)c1c(C(C)C)c(=O)[nH]c(=O)n1Cc1cc(N)nc(F)c1.COc1ccc(CNc2cc(Cn3c(N(C(C)=O)c4cc(C)cc(C#N)c4)c(C(C)C)c(=O)[nH]c3=O)cc(F)n2)cc1.COc1nc(OC)c(C(C)C)c(N(C(=O)OC(C)(C)C)c2cc(C)cc(C#N)c2)n1.Cc1cc(C#N)cc(N(C(=O)OC(C)(C)C)c2nc(Cl)nc(Cl)c2C(C)C)c1
• InChI: InChI=1S/C31H31FN6O4.C23H23FN6O3.C22H28N4O4.C20H22Cl2N4O2.C17H18N4O3/c1-18(2)28-29(40)36-31(41)37(30(28)38(20(4)39)24-11-19(3)10-22(12-24)15-33)17-23-13-26(32)35-27(14-23)34-16-21-6-8-25(42-5)9-7-21;1-12(2)20-21(32)28-23(33)29(11-16-8-18(24)27-19(26)9-16)22(20)30(14(4)31)17-6-13(3)5-15(7-17)10-25;1-13(2)17-18(24-20(29-8)25-19(17)28-7)26(21(27)30-22(4,5)6)16-10-14(3)9-15(11-16)12-23;1-11(2)15-16(21)24-18(22)25-17(15)26(19(27)28-20(4,5)6)14-8-12(3)7-13(9-14)10-23;1-9(2)14-15(19-17(24)20-16(14)23)21(11(4)22)13-6-10(3)5-12(7-13)8-18/h6-14,18H,16-17H2,1-5H3,(H,34,35)(H,36,40,41);5-9,12H,11H2,1-4H3,(H2,26,27)(H,28,32,33);9-11,13H,1-8H3;7-9,11H,1-6H3;5-7,9H,1-4H3,(H2,19,20,23,24)
• InChIKey: NQLUBOAVOUZAIS-UHFFFAOYSA-N
• XLogP: 20.50
• TPSA: 557.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2181.27
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-(3-cyano-5-methylphenyl)acetamide;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dichloro-5-propan-2-ylpyrimidin-4-yl)carbamate;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)carbamate;N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide;N-(3-cyano-5-methylphenyl)-N-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide?

The IUPAC name of N-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-(3-cyano-5-methylphenyl)acetamide;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dichloro-5-propan-2-ylpyrimidin-4-yl)carbamate;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)carbamate;N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide;N-(3-cyano-5-methylphenyl)-N-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide (CID 159855406) is N-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-(3-cyano-5-methylphenyl)acetamide;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dichloro-5-propan-2-ylpyrimidin-4-yl)carbamate;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)carbamate;N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide;N-(3-cyano-5-methylphenyl)-N-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide.

What is the SMILES notation for N-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-(3-cyano-5-methylphenyl)acetamide;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dichloro-5-propan-2-ylpyrimidin-4-yl)carbamate;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)carbamate;N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide;N-(3-cyano-5-methylphenyl)-N-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide?

The canonical SMILES for N-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-(3-cyano-5-methylphenyl)acetamide;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dichloro-5-propan-2-ylpyrimidin-4-yl)carbamate;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)carbamate;N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide;N-(3-cyano-5-methylphenyl)-N-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide is CC(=O)N(c1cc(C)cc(C#N)c1)c1[nH]c(=O)[nH]c(=O)c1C(C)C.CC(=O)N(c1cc(C)cc(C#N)c1)c1c(C(C)C)c(=O)[nH]c(=O)n1Cc1cc(N)nc(F)c1.COc1ccc(CNc2cc(Cn3c(N(C(C)=O)c4cc(C)cc(C#N)c4)c(C(C)C)c(=O)[nH]c3=O)cc(F)n2)cc1.COc1nc(OC)c(C(C)C)c(N(C(=O)OC(C)(C)C)c2cc(C)cc(C#N)c2)n1.Cc1cc(C#N)cc(N(C(=O)OC(C)(C)C)c2nc(Cl)nc(Cl)c2C(C)C)c1.

What is the InChIKey of N-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-(3-cyano-5-methylphenyl)acetamide;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dichloro-5-propan-2-ylpyrimidin-4-yl)carbamate;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)carbamate;N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide;N-(3-cyano-5-methylphenyl)-N-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide?

The InChIKey is NQLUBOAVOUZAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O4.C23H23FN6O3.C22H28N4O4.C20H22Cl2N4O2.C17H18N4O3/c1-18(2)28-29(40)36-31(41)37(30(28)38(20(4)39)24-11-19(3)10-22(12-24)15-33)17-23-13-26(32)35-27(14-23)34-16-21-6-8-25(42-5)9-7-21;1-12(2)20-21(32)28-23(33)29(11-16-8-18(24)27-19(26)9-16)22(20)30(14(4)31)17-6-13(3)5-15(7-17)10-25;1-13(2)17-18(24-20(29-8)25-19(17)28-7)26(21(27)30-22(4,5)6)16-10-14(3)9-15(11-16)12-23;1-11(2)15-16(21)24-18(22)25-17(15)26(19(27)28-20(4,5)6)14-8-12(3)7-13(9-14)10-23;1-9(2)14-15(19-17(24)20-16(14)23)21(11(4)22)13-6-10(3)5-12(7-13)8-18/h6-14,18H,16-17H2,1-5H3,(H,34,35)(H,36,40,41);5-9,12H,11H2,1-4H3,(H2,26,27)(H,28,32,33);9-11,13H,1-8H3;7-9,11H,1-6H3;5-7,9H,1-4H3,(H2,19,20,23,24).

What are the key properties of N-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-(3-cyano-5-methylphenyl)acetamide;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dichloro-5-propan-2-ylpyrimidin-4-yl)carbamate;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)carbamate;N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide;N-(3-cyano-5-methylphenyl)-N-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide?

N-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-(3-cyano-5-methylphenyl)acetamide;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dichloro-5-propan-2-ylpyrimidin-4-yl)carbamate;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)carbamate;N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide;N-(3-cyano-5-methylphenyl)-N-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide has a molecular weight of 2181.27 g/mol, XLogP of 20.50, 25 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-(3-cyano-5-methylphenyl)acetamide;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dichloro-5-propan-2-ylpyrimidin-4-yl)carbamate;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)carbamate;N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide;N-(3-cyano-5-methylphenyl)-N-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide is sourced from PubChem (CID 159855406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).