1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-[3-methyl-5-[(E)-prop-1-enyl]benzoyl]-5-propan-2-ylpyrimidine-2,4-dione;(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile;(E)-3-[3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylphenyl]prop-2-enenitrile

C74H72Cl2N12O10 — CID 160642675

About 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-[3-methyl-5-[(E)-prop-1-enyl]benzoyl]-5-propan-2-ylpyrimidine-2,4-dione;(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile;(E)-3-[3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylphenyl]prop-2-enenitrile

1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-[3-methyl-5-[(E)-prop-1-enyl]benzoyl]-5-propan-2-ylpyrimidine-2,4-dione;(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile;(E)-3-[3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylphenyl]prop-2-enenitrile (PubChem CID 160642675) has the molecular formula C74H72Cl2N12O10 and a molecular weight of 1360.37 g/mol. Its IUPAC name is 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-[3-methyl-5-[(E)-prop-1-enyl]benzoyl]-5-propan-2-ylpyrimidine-2,4-dione;(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile;(E)-3-[3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-[3-methyl-5-[(E)-prop-1-enyl]benzoyl]-5-propan-2-ylpyrimidine-2,4-dione;(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile;(E)-3-[3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylphenyl]prop-2-enenitrile
• PubChem CID: 160642675
• Molecular Formula: C74H72Cl2N12O10
• Molecular Weight: 1360.37 g/mol
• Exact Mass: 1358.49
• IUPAC Name: 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-[3-methyl-5-[(E)-prop-1-enyl]benzoyl]-5-propan-2-ylpyrimidine-2,4-dione;(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile;(E)-3-[3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylphenyl]prop-2-enenitrile
• SMILES: C/C=C/c1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(Cl)c2)c1.COc1ccc(CNc2cc(Cn3c(C(=O)c4cc(C)cc(/C=C/C#N)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1.Cc1cc(/C=C/C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1
• InChI: InChI=1S/C32H30ClN5O4.C24H25ClN4O3.C18H17N3O3/c1-19(2)28-29(30(39)24-13-20(3)12-22(14-24)6-5-11-34)38(32(41)37-31(28)40)18-23-15-26(33)36-27(16-23)35-17-21-7-9-25(42-4)10-8-21;1-5-6-15-7-14(4)8-17(9-15)22(30)21-20(13(2)3)23(31)28-24(32)29(21)12-16-10-18(25)27-19(26)11-16;1-10(2)14-15(20-18(24)21-17(14)23)16(22)13-8-11(3)7-12(9-13)5-4-6-19/h5-10,12-16,19H,17-18H2,1-4H3,(H,35,36)(H,37,40,41);5-11,13H,12H2,1-4H3,(H2,26,27)(H,28,31,32);4-5,7-10H,1-3H3,(H2,20,21,23,24)/b2*6-5+;5-4+
• InChIKey: RJJOFKCTXYQPQM-ZLYHOQDWSA-N
• XLogP: 11.63
• TPSA: 347.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1360.37
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-[3-methyl-5-[(E)-prop-1-enyl]benzoyl]-5-propan-2-ylpyrimidine-2,4-dione;(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile;(E)-3-[3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylphenyl]prop-2-enenitrile?

The IUPAC name of 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-[3-methyl-5-[(E)-prop-1-enyl]benzoyl]-5-propan-2-ylpyrimidine-2,4-dione;(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile;(E)-3-[3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylphenyl]prop-2-enenitrile (CID 160642675) is 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-[3-methyl-5-[(E)-prop-1-enyl]benzoyl]-5-propan-2-ylpyrimidine-2,4-dione;(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile;(E)-3-[3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylphenyl]prop-2-enenitrile.

What is the SMILES notation for 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-[3-methyl-5-[(E)-prop-1-enyl]benzoyl]-5-propan-2-ylpyrimidine-2,4-dione;(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile;(E)-3-[3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylphenyl]prop-2-enenitrile?

The canonical SMILES for 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-[3-methyl-5-[(E)-prop-1-enyl]benzoyl]-5-propan-2-ylpyrimidine-2,4-dione;(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile;(E)-3-[3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylphenyl]prop-2-enenitrile is C/C=C/c1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(Cl)c2)c1.COc1ccc(CNc2cc(Cn3c(C(=O)c4cc(C)cc(/C=C/C#N)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1.Cc1cc(/C=C/C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.

What is the InChIKey of 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-[3-methyl-5-[(E)-prop-1-enyl]benzoyl]-5-propan-2-ylpyrimidine-2,4-dione;(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile;(E)-3-[3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylphenyl]prop-2-enenitrile?

The InChIKey is RJJOFKCTXYQPQM-ZLYHOQDWSA-N. The full InChI is InChI=1S/C32H30ClN5O4.C24H25ClN4O3.C18H17N3O3/c1-19(2)28-29(30(39)24-13-20(3)12-22(14-24)6-5-11-34)38(32(41)37-31(28)40)18-23-15-26(33)36-27(16-23)35-17-21-7-9-25(42-4)10-8-21;1-5-6-15-7-14(4)8-17(9-15)22(30)21-20(13(2)3)23(31)28-24(32)29(21)12-16-10-18(25)27-19(26)11-16;1-10(2)14-15(20-18(24)21-17(14)23)16(22)13-8-11(3)7-12(9-13)5-4-6-19/h5-10,12-16,19H,17-18H2,1-4H3,(H,35,36)(H,37,40,41);5-11,13H,12H2,1-4H3,(H2,26,27)(H,28,31,32);4-5,7-10H,1-3H3,(H2,20,21,23,24)/b2*6-5+;5-4+.

What are the key properties of 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-[3-methyl-5-[(E)-prop-1-enyl]benzoyl]-5-propan-2-ylpyrimidine-2,4-dione;(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile;(E)-3-[3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylphenyl]prop-2-enenitrile?

1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-[3-methyl-5-[(E)-prop-1-enyl]benzoyl]-5-propan-2-ylpyrimidine-2,4-dione;(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile;(E)-3-[3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylphenyl]prop-2-enenitrile has a molecular weight of 1360.37 g/mol, XLogP of 11.63, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-[3-methyl-5-[(E)-prop-1-enyl]benzoyl]-5-propan-2-ylpyrimidine-2,4-dione;(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile;(E)-3-[3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylphenyl]prop-2-enenitrile is sourced from PubChem (CID 160642675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).