(2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;4-chloroaniline;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;bis(4-methylpyrimidine);pyrimidine-4-carboxylic acid

C59H60Cl4N14O6 — CID 158673719

About (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;4-chloroaniline;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;bis(4-methylpyrimidine);pyrimidine-4-carboxylic acid

(2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;4-chloroaniline;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;bis(4-methylpyrimidine);pyrimidine-4-carboxylic acid (PubChem CID 158673719) has the molecular formula C59H60Cl4N14O6 and a molecular weight of 1203.03 g/mol. Its IUPAC name is (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;4-chloroaniline;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;bis(4-methylpyrimidine);pyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;4-chloroaniline;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;bis(4-methylpyrimidine);pyrimidine-4-carboxylic acid
• PubChem CID: 158673719
• Molecular Formula: C59H60Cl4N14O6
• Molecular Weight: 1203.03 g/mol
• Exact Mass: 1200.36
• IUPAC Name: (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;4-chloroaniline;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;bis(4-methylpyrimidine);pyrimidine-4-carboxylic acid
• SMILES: CC(C)(C)C(=O)Nc1ccc(Cl)cc1.CC(C)(C)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccncn1.Cc1ccncn1.Cc1ccncn1.Nc1ccc(Cl)cc1.Nc1ccc(Cl)cc1C(=O)c1ccncn1.O=C(O)c1ccncn1
• InChI: InChI=1S/C16H16ClN3O2.C11H8ClN3O.C11H14ClNO.C6H6ClN.C5H4N2O2.2C5H6N2/c1-16(2,3)15(22)20-12-5-4-10(17)8-11(12)14(21)13-6-7-18-9-19-13;12-7-1-2-9(13)8(5-7)11(16)10-3-4-14-6-15-10;1-11(2,3)10(14)13-9-6-4-8(12)5-7-9;7-5-1-3-6(8)4-2-5;8-5(9)4-1-2-6-3-7-4;2*1-5-2-3-6-4-7-5/h4-9H,1-3H3,(H,20,22);1-6H,13H2;4-7H,1-3H3,(H,13,14);1-4H,8H2;1-3H,(H,8,9);2*2-4H,1H3
• InChIKey: IEGIZGHNZNSGGD-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 310.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.03
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;4-chloroaniline;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;bis(4-methylpyrimidine);pyrimidine-4-carboxylic acid?

The IUPAC name of (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;4-chloroaniline;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;bis(4-methylpyrimidine);pyrimidine-4-carboxylic acid (CID 158673719) is (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;4-chloroaniline;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;bis(4-methylpyrimidine);pyrimidine-4-carboxylic acid.

What is the SMILES notation for (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;4-chloroaniline;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;bis(4-methylpyrimidine);pyrimidine-4-carboxylic acid?

The canonical SMILES for (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;4-chloroaniline;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;bis(4-methylpyrimidine);pyrimidine-4-carboxylic acid is CC(C)(C)C(=O)Nc1ccc(Cl)cc1.CC(C)(C)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccncn1.Cc1ccncn1.Cc1ccncn1.Nc1ccc(Cl)cc1.Nc1ccc(Cl)cc1C(=O)c1ccncn1.O=C(O)c1ccncn1.

What is the InChIKey of (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;4-chloroaniline;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;bis(4-methylpyrimidine);pyrimidine-4-carboxylic acid?

The InChIKey is IEGIZGHNZNSGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2.C11H8ClN3O.C11H14ClNO.C6H6ClN.C5H4N2O2.2C5H6N2/c1-16(2,3)15(22)20-12-5-4-10(17)8-11(12)14(21)13-6-7-18-9-19-13;12-7-1-2-9(13)8(5-7)11(16)10-3-4-14-6-15-10;1-11(2,3)10(14)13-9-6-4-8(12)5-7-9;7-5-1-3-6(8)4-2-5;8-5(9)4-1-2-6-3-7-4;2*1-5-2-3-6-4-7-5/h4-9H,1-3H3,(H,20,22);1-6H,13H2;4-7H,1-3H3,(H,13,14);1-4H,8H2;1-3H,(H,8,9);2*2-4H,1H3.

What are the key properties of (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;4-chloroaniline;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;bis(4-methylpyrimidine);pyrimidine-4-carboxylic acid?

(2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;4-chloroaniline;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;bis(4-methylpyrimidine);pyrimidine-4-carboxylic acid has a molecular weight of 1203.03 g/mol, XLogP of 12.28, 7 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;4-chloroaniline;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;bis(4-methylpyrimidine);pyrimidine-4-carboxylic acid is sourced from PubChem (CID 158673719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).