1-(2-isocyanopyrimidin-4-yl)-4-methylpentan-2-one;1-(2-isocyanopyrimidin-5-yl)-4-methylpentan-2-one;1-(5-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyridazin-3-yl)-4-methylpentan-2-one;1-(5-methoxypyrimidin-4-yl)-4-methylpentan-2-one;methyl 2-(4-methyl-2-oxopentyl)pyridine-3-carboxylate;[6-(4-methyl-2-oxopentyl)-2-pyridinyl]methyl formate;5-(4-methyl-2-oxopentyl)-1H-pyrimidin-2-one;4-methyl-1-pyridazin-3-ylpentan-2-one;4-methyl-1-pyridazin-4-ylpentan-2-one;4-methyl-1-pyrimidin-5-ylpentan-2-one

C132H180N24O21 — CID 157112565

About 1-(2-isocyanopyrimidin-4-yl)-4-methylpentan-2-one;1-(2-isocyanopyrimidin-5-yl)-4-methylpentan-2-one;1-(5-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyridazin-3-yl)-4-methylpentan-2-one;1-(5-methoxypyrimidin-4-yl)-4-methylpentan-2-one;methyl 2-(4-methyl-2-oxopentyl)pyridine-3-carboxylate;[6-(4-methyl-2-oxopentyl)-2-pyridinyl]methyl formate;5-(4-methyl-2-oxopentyl)-1H-pyrimidin-2-one;4-methyl-1-pyridazin-3-ylpentan-2-one;4-methyl-1-pyridazin-4-ylpentan-2-one;4-methyl-1-pyrimidin-5-ylpentan-2-one

1-(2-isocyanopyrimidin-4-yl)-4-methylpentan-2-one;1-(2-isocyanopyrimidin-5-yl)-4-methylpentan-2-one;1-(5-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyridazin-3-yl)-4-methylpentan-2-one;1-(5-methoxypyrimidin-4-yl)-4-methylpentan-2-one;methyl 2-(4-methyl-2-oxopentyl)pyridine-3-carboxylate;[6-(4-methyl-2-oxopentyl)-2-pyridinyl]methyl formate;5-(4-methyl-2-oxopentyl)-1H-pyrimidin-2-one;4-methyl-1-pyridazin-3-ylpentan-2-one;4-methyl-1-pyridazin-4-ylpentan-2-one;4-methyl-1-pyrimidin-5-ylpentan-2-one (PubChem CID 157112565) has the molecular formula C132H180N24O21 and a molecular weight of 2439.04 g/mol. Its IUPAC name is 1-(2-isocyanopyrimidin-4-yl)-4-methylpentan-2-one;1-(2-isocyanopyrimidin-5-yl)-4-methylpentan-2-one;1-(5-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyridazin-3-yl)-4-methylpentan-2-one;1-(5-methoxypyrimidin-4-yl)-4-methylpentan-2-one;methyl 2-(4-methyl-2-oxopentyl)pyridine-3-carboxylate;[6-(4-methyl-2-oxopentyl)-2-pyridinyl]methyl formate;5-(4-methyl-2-oxopentyl)-1H-pyrimidin-2-one;4-methyl-1-pyridazin-3-ylpentan-2-one;4-methyl-1-pyridazin-4-ylpentan-2-one;4-methyl-1-pyrimidin-5-ylpentan-2-one.

Molecular Properties

• Compound Name: 1-(2-isocyanopyrimidin-4-yl)-4-methylpentan-2-one;1-(2-isocyanopyrimidin-5-yl)-4-methylpentan-2-one;1-(5-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyridazin-3-yl)-4-methylpentan-2-one;1-(5-methoxypyrimidin-4-yl)-4-methylpentan-2-one;methyl 2-(4-methyl-2-oxopentyl)pyridine-3-carboxylate;[6-(4-methyl-2-oxopentyl)-2-pyridinyl]methyl formate;5-(4-methyl-2-oxopentyl)-1H-pyrimidin-2-one;4-methyl-1-pyridazin-3-ylpentan-2-one;4-methyl-1-pyridazin-4-ylpentan-2-one;4-methyl-1-pyrimidin-5-ylpentan-2-one
• PubChem CID: 157112565
• Molecular Formula: C132H180N24O21
• Molecular Weight: 2439.04 g/mol
• Exact Mass: 2437.38
• IUPAC Name: 1-(2-isocyanopyrimidin-4-yl)-4-methylpentan-2-one;1-(2-isocyanopyrimidin-5-yl)-4-methylpentan-2-one;1-(5-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyridazin-3-yl)-4-methylpentan-2-one;1-(5-methoxypyrimidin-4-yl)-4-methylpentan-2-one;methyl 2-(4-methyl-2-oxopentyl)pyridine-3-carboxylate;[6-(4-methyl-2-oxopentyl)-2-pyridinyl]methyl formate;5-(4-methyl-2-oxopentyl)-1H-pyrimidin-2-one;4-methyl-1-pyridazin-3-ylpentan-2-one;4-methyl-1-pyridazin-4-ylpentan-2-one;4-methyl-1-pyrimidin-5-ylpentan-2-one
• SMILES: CC(C)CC(=O)Cc1cccc(COC=O)n1.CC(C)CC(=O)Cc1cccnn1.CC(C)CC(=O)Cc1ccnnc1.CC(C)CC(=O)Cc1cnc(=O)[nH]c1.CC(C)CC(=O)Cc1cncnc1.COC(=O)c1cccnc1CC(=O)CC(C)C.COc1ccc(CC(=O)CC(C)C)nn1.COc1cnc(CC(=O)CC(C)C)cn1.COc1cncc(CC(=O)CC(C)C)n1.COc1cncnc1CC(=O)CC(C)C.[C-]#[N+]c1ncc(CC(=O)CC(C)C)cn1.[C-]#[N+]c1nccc(CC(=O)CC(C)C)n1
• InChI: InChI=1S/2C13H17NO3.2C11H13N3O.4C11H16N2O2.C10H14N2O2.3C10H14N2O/c1-9(2)7-10(15)8-12-11(13(16)17-3)5-4-6-14-12;1-10(2)6-13(16)7-11-4-3-5-12(14-11)8-17-9-15;1-8(2)4-10(15)5-9-6-13-11(12-3)14-7-9;1-8(2)6-10(15)7-9-4-5-13-11(12-3)14-9;1-8(2)4-10(14)5-9-6-13-11(15-3)7-12-9;1-8(2)4-10(14)5-9-6-12-7-11(13-9)15-3;1-8(2)4-9(14)5-10-11(15-3)6-12-7-13-10;1-8(2)6-10(14)7-9-4-5-11(15-3)13-12-9;1-7(2)3-9(13)4-8-5-11-10(14)12-6-8;1-8(2)3-10(13)4-9-5-11-7-12-6-9;1-8(2)5-10(13)6-9-3-4-11-12-7-9;1-8(2)6-10(13)7-9-4-3-5-11-12-9/h4-6,9H,7-8H2,1-3H3;3-5,9-10H,6-8H2,1-2H3;6-8H,4-5H2,1-2H3;4-5,8H,6-7H2,1-2H3;3*6-8H,4-5H2,1-3H3;4-5,8H,6-7H2,1-3H3;5-7H,3-4H2,1-2H3,(H,11,12,14);5-8H,3-4H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-5,8H,6-7H2,1-2H3
• InChIKey: AHAHXUCHWRTCGW-UHFFFAOYSA-N
• XLogP: 20.71
• TPSA: 606.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 42
• Rotatable Bonds: 56
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2439.04
LogP ≤ 5	20.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanopyrimidin-4-yl)-4-methylpentan-2-one;1-(2-isocyanopyrimidin-5-yl)-4-methylpentan-2-one;1-(5-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyridazin-3-yl)-4-methylpentan-2-one;1-(5-methoxypyrimidin-4-yl)-4-methylpentan-2-one;methyl 2-(4-methyl-2-oxopentyl)pyridine-3-carboxylate;[6-(4-methyl-2-oxopentyl)-2-pyridinyl]methyl formate;5-(4-methyl-2-oxopentyl)-1H-pyrimidin-2-one;4-methyl-1-pyridazin-3-ylpentan-2-one;4-methyl-1-pyridazin-4-ylpentan-2-one;4-methyl-1-pyrimidin-5-ylpentan-2-one?

The IUPAC name of 1-(2-isocyanopyrimidin-4-yl)-4-methylpentan-2-one;1-(2-isocyanopyrimidin-5-yl)-4-methylpentan-2-one;1-(5-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyridazin-3-yl)-4-methylpentan-2-one;1-(5-methoxypyrimidin-4-yl)-4-methylpentan-2-one;methyl 2-(4-methyl-2-oxopentyl)pyridine-3-carboxylate;[6-(4-methyl-2-oxopentyl)-2-pyridinyl]methyl formate;5-(4-methyl-2-oxopentyl)-1H-pyrimidin-2-one;4-methyl-1-pyridazin-3-ylpentan-2-one;4-methyl-1-pyridazin-4-ylpentan-2-one;4-methyl-1-pyrimidin-5-ylpentan-2-one (CID 157112565) is 1-(2-isocyanopyrimidin-4-yl)-4-methylpentan-2-one;1-(2-isocyanopyrimidin-5-yl)-4-methylpentan-2-one;1-(5-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyridazin-3-yl)-4-methylpentan-2-one;1-(5-methoxypyrimidin-4-yl)-4-methylpentan-2-one;methyl 2-(4-methyl-2-oxopentyl)pyridine-3-carboxylate;[6-(4-methyl-2-oxopentyl)-2-pyridinyl]methyl formate;5-(4-methyl-2-oxopentyl)-1H-pyrimidin-2-one;4-methyl-1-pyridazin-3-ylpentan-2-one;4-methyl-1-pyridazin-4-ylpentan-2-one;4-methyl-1-pyrimidin-5-ylpentan-2-one.

What is the SMILES notation for 1-(2-isocyanopyrimidin-4-yl)-4-methylpentan-2-one;1-(2-isocyanopyrimidin-5-yl)-4-methylpentan-2-one;1-(5-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyridazin-3-yl)-4-methylpentan-2-one;1-(5-methoxypyrimidin-4-yl)-4-methylpentan-2-one;methyl 2-(4-methyl-2-oxopentyl)pyridine-3-carboxylate;[6-(4-methyl-2-oxopentyl)-2-pyridinyl]methyl formate;5-(4-methyl-2-oxopentyl)-1H-pyrimidin-2-one;4-methyl-1-pyridazin-3-ylpentan-2-one;4-methyl-1-pyridazin-4-ylpentan-2-one;4-methyl-1-pyrimidin-5-ylpentan-2-one?

The canonical SMILES for 1-(2-isocyanopyrimidin-4-yl)-4-methylpentan-2-one;1-(2-isocyanopyrimidin-5-yl)-4-methylpentan-2-one;1-(5-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyridazin-3-yl)-4-methylpentan-2-one;1-(5-methoxypyrimidin-4-yl)-4-methylpentan-2-one;methyl 2-(4-methyl-2-oxopentyl)pyridine-3-carboxylate;[6-(4-methyl-2-oxopentyl)-2-pyridinyl]methyl formate;5-(4-methyl-2-oxopentyl)-1H-pyrimidin-2-one;4-methyl-1-pyridazin-3-ylpentan-2-one;4-methyl-1-pyridazin-4-ylpentan-2-one;4-methyl-1-pyrimidin-5-ylpentan-2-one is CC(C)CC(=O)Cc1cccc(COC=O)n1.CC(C)CC(=O)Cc1cccnn1.CC(C)CC(=O)Cc1ccnnc1.CC(C)CC(=O)Cc1cnc(=O)[nH]c1.CC(C)CC(=O)Cc1cncnc1.COC(=O)c1cccnc1CC(=O)CC(C)C.COc1ccc(CC(=O)CC(C)C)nn1.COc1cnc(CC(=O)CC(C)C)cn1.COc1cncc(CC(=O)CC(C)C)n1.COc1cncnc1CC(=O)CC(C)C.[C-]#[N+]c1ncc(CC(=O)CC(C)C)cn1.[C-]#[N+]c1nccc(CC(=O)CC(C)C)n1.

What is the InChIKey of 1-(2-isocyanopyrimidin-4-yl)-4-methylpentan-2-one;1-(2-isocyanopyrimidin-5-yl)-4-methylpentan-2-one;1-(5-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyridazin-3-yl)-4-methylpentan-2-one;1-(5-methoxypyrimidin-4-yl)-4-methylpentan-2-one;methyl 2-(4-methyl-2-oxopentyl)pyridine-3-carboxylate;[6-(4-methyl-2-oxopentyl)-2-pyridinyl]methyl formate;5-(4-methyl-2-oxopentyl)-1H-pyrimidin-2-one;4-methyl-1-pyridazin-3-ylpentan-2-one;4-methyl-1-pyridazin-4-ylpentan-2-one;4-methyl-1-pyrimidin-5-ylpentan-2-one?

The InChIKey is AHAHXUCHWRTCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H17NO3.2C11H13N3O.4C11H16N2O2.C10H14N2O2.3C10H14N2O/c1-9(2)7-10(15)8-12-11(13(16)17-3)5-4-6-14-12;1-10(2)6-13(16)7-11-4-3-5-12(14-11)8-17-9-15;1-8(2)4-10(15)5-9-6-13-11(12-3)14-7-9;1-8(2)6-10(15)7-9-4-5-13-11(12-3)14-9;1-8(2)4-10(14)5-9-6-13-11(15-3)7-12-9;1-8(2)4-10(14)5-9-6-12-7-11(13-9)15-3;1-8(2)4-9(14)5-10-11(15-3)6-12-7-13-10;1-8(2)6-10(14)7-9-4-5-11(15-3)13-12-9;1-7(2)3-9(13)4-8-5-11-10(14)12-6-8;1-8(2)3-10(13)4-9-5-11-7-12-6-9;1-8(2)5-10(13)6-9-3-4-11-12-7-9;1-8(2)6-10(13)7-9-4-3-5-11-12-9/h4-6,9H,7-8H2,1-3H3;3-5,9-10H,6-8H2,1-2H3;6-8H,4-5H2,1-2H3;4-5,8H,6-7H2,1-2H3;3*6-8H,4-5H2,1-3H3;4-5,8H,6-7H2,1-3H3;5-7H,3-4H2,1-2H3,(H,11,12,14);5-8H,3-4H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-5,8H,6-7H2,1-2H3.

What are the key properties of 1-(2-isocyanopyrimidin-4-yl)-4-methylpentan-2-one;1-(2-isocyanopyrimidin-5-yl)-4-methylpentan-2-one;1-(5-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyridazin-3-yl)-4-methylpentan-2-one;1-(5-methoxypyrimidin-4-yl)-4-methylpentan-2-one;methyl 2-(4-methyl-2-oxopentyl)pyridine-3-carboxylate;[6-(4-methyl-2-oxopentyl)-2-pyridinyl]methyl formate;5-(4-methyl-2-oxopentyl)-1H-pyrimidin-2-one;4-methyl-1-pyridazin-3-ylpentan-2-one;4-methyl-1-pyridazin-4-ylpentan-2-one;4-methyl-1-pyrimidin-5-ylpentan-2-one?

1-(2-isocyanopyrimidin-4-yl)-4-methylpentan-2-one;1-(2-isocyanopyrimidin-5-yl)-4-methylpentan-2-one;1-(5-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyridazin-3-yl)-4-methylpentan-2-one;1-(5-methoxypyrimidin-4-yl)-4-methylpentan-2-one;methyl 2-(4-methyl-2-oxopentyl)pyridine-3-carboxylate;[6-(4-methyl-2-oxopentyl)-2-pyridinyl]methyl formate;5-(4-methyl-2-oxopentyl)-1H-pyrimidin-2-one;4-methyl-1-pyridazin-3-ylpentan-2-one;4-methyl-1-pyridazin-4-ylpentan-2-one;4-methyl-1-pyrimidin-5-ylpentan-2-one has a molecular weight of 2439.04 g/mol, XLogP of 20.71, 56 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-isocyanopyrimidin-4-yl)-4-methylpentan-2-one;1-(2-isocyanopyrimidin-5-yl)-4-methylpentan-2-one;1-(5-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyrazin-2-yl)-4-methylpentan-2-one;1-(6-methoxypyridazin-3-yl)-4-methylpentan-2-one;1-(5-methoxypyrimidin-4-yl)-4-methylpentan-2-one;methyl 2-(4-methyl-2-oxopentyl)pyridine-3-carboxylate;[6-(4-methyl-2-oxopentyl)-2-pyridinyl]methyl formate;5-(4-methyl-2-oxopentyl)-1H-pyrimidin-2-one;4-methyl-1-pyridazin-3-ylpentan-2-one;4-methyl-1-pyridazin-4-ylpentan-2-one;4-methyl-1-pyrimidin-5-ylpentan-2-one is sourced from PubChem (CID 157112565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).