2-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetamide;4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]butanamide;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;ethyl 4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]butanoate;3-[3-(isocyanomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile

C102H104N18O20 — CID 161195049

About 2-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetamide;4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]butanamide;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;ethyl 4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]butanoate;3-[3-(isocyanomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile

2-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetamide;4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]butanamide;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;ethyl 4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]butanoate;3-[3-(isocyanomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile (PubChem CID 161195049) has the molecular formula C102H104N18O20 and a molecular weight of 1902.06 g/mol. Its IUPAC name is 2-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetamide;4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]butanamide;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;ethyl 4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]butanoate;3-[3-(isocyanomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetamide;4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]butanamide;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;ethyl 4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]butanoate;3-[3-(isocyanomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
• PubChem CID: 161195049
• Molecular Formula: C102H104N18O20
• Molecular Weight: 1902.06 g/mol
• Exact Mass: 1900.77
• IUPAC Name: 2-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetamide;4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]butanamide;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;ethyl 4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]butanoate;3-[3-(isocyanomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
• SMILES: CCOC(=O)CCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O.COc1ccc(CNC(=O)CCCn2c(C(=O)c3cc(C)cc(C#N)c3)c(C(C)C)c(=O)[nH]c2=O)cc1.Cc1cc(C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC(N)=O)c1.[C-]#[N+]Cn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C28H30N4O5.C22H25N3O5.C18H18N4O4.C18H16N4O3.C16H15N3O3/c1-17(2)24-25(26(34)21-13-18(3)12-20(14-21)15-29)32(28(36)31-27(24)35)11-5-6-23(33)30-16-19-7-9-22(37-4)10-8-19;1-5-30-17(26)7-6-8-25-19(18(13(2)3)21(28)24-22(25)29)20(27)16-10-14(4)9-15(11-16)12-23;1-9(2)14-15(22(8-13(20)23)18(26)21-17(14)25)16(24)12-5-10(3)4-11(6-12)7-19;1-10(2)14-15(22(9-20-4)18(25)21-17(14)24)16(23)13-6-11(3)5-12(7-13)8-19;1-8(2)12-13(18-16(22)19-15(12)21)14(20)11-5-9(3)4-10(6-11)7-17/h7-10,12-14,17H,5-6,11,16H2,1-4H3,(H,30,33)(H,31,35,36);9-11,13H,5-8H2,1-4H3,(H,24,28,29);4-6,9H,8H2,1-3H3,(H2,20,23)(H,21,25,26);5-7,10H,9H2,1-3H3,(H,21,24,25);4-6,8H,1-3H3,(H2,18,19,21,22)
• InChIKey: UUFOWVJBABCOIX-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 601.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1902.06
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetamide;4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]butanamide;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;ethyl 4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]butanoate;3-[3-(isocyanomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?

The IUPAC name of 2-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetamide;4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]butanamide;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;ethyl 4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]butanoate;3-[3-(isocyanomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile (CID 161195049) is 2-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetamide;4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]butanamide;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;ethyl 4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]butanoate;3-[3-(isocyanomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile.

What is the SMILES notation for 2-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetamide;4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]butanamide;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;ethyl 4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]butanoate;3-[3-(isocyanomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?

The canonical SMILES for 2-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetamide;4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]butanamide;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;ethyl 4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]butanoate;3-[3-(isocyanomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile is CCOC(=O)CCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O.COc1ccc(CNC(=O)CCCn2c(C(=O)c3cc(C)cc(C#N)c3)c(C(C)C)c(=O)[nH]c2=O)cc1.Cc1cc(C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC(N)=O)c1.[C-]#[N+]Cn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O.

What is the InChIKey of 2-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetamide;4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]butanamide;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;ethyl 4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]butanoate;3-[3-(isocyanomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?

The InChIKey is UUFOWVJBABCOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5.C22H25N3O5.C18H18N4O4.C18H16N4O3.C16H15N3O3/c1-17(2)24-25(26(34)21-13-18(3)12-20(14-21)15-29)32(28(36)31-27(24)35)11-5-6-23(33)30-16-19-7-9-22(37-4)10-8-19;1-5-30-17(26)7-6-8-25-19(18(13(2)3)21(28)24-22(25)29)20(27)16-10-14(4)9-15(11-16)12-23;1-9(2)14-15(22(8-13(20)23)18(26)21-17(14)25)16(24)12-5-10(3)4-11(6-12)7-19;1-10(2)14-15(22(9-20-4)18(25)21-17(14)24)16(23)13-6-11(3)5-12(7-13)8-19;1-8(2)12-13(18-16(22)19-15(12)21)14(20)11-5-9(3)4-10(6-11)7-17/h7-10,12-14,17H,5-6,11,16H2,1-4H3,(H,30,33)(H,31,35,36);9-11,13H,5-8H2,1-4H3,(H,24,28,29);4-6,9H,8H2,1-3H3,(H2,20,23)(H,21,25,26);5-7,10H,9H2,1-3H3,(H,21,24,25);4-6,8H,1-3H3,(H2,18,19,21,22).

What are the key properties of 2-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetamide;4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]butanamide;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;ethyl 4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]butanoate;3-[3-(isocyanomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?

2-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetamide;4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]butanamide;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;ethyl 4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]butanoate;3-[3-(isocyanomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile has a molecular weight of 1902.06 g/mol, XLogP of 9.69, 30 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetamide;4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]butanamide;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;ethyl 4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]butanoate;3-[3-(isocyanomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile is sourced from PubChem (CID 161195049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).