(2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid

C61H61Cl4N13O8 — CID 160904714

IUPAC(2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1ccc(Cl)cc1.CC(C)(C)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccncn1.COC(=O)c1ccncn1.Cc1ccc(Cl)cc1.Cc1ccncn1.Nc1ccc(Cl)cc1C(=O)c1ccncn1.O=C(O)c1ccncn1
InChIInChI=1S/C16H16ClN3O2.C11H8ClN3O.C11H14ClNO.C7H7Cl.C6H6N2O2.C5H4N2O2.C5H6N2/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;1-6-2-4-7(8)5-3-6;1-10-6(9)5-2-3-7-4-8-5;8-5(9)4-1-2-6-3-7-4;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);2-5H,1H3;2-4H,1H3;1-3H,(H,8,9);2-4H,1H3
InChIKeySPZGJXYGJKRLLB-UHFFFAOYSA-N
MW1246.05 g/mol
LogP12.48
Rot. Bonds8

About (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid

(2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid (PubChem CID 160904714) has the molecular formula C61H61Cl4N13O8 and a molecular weight of 1246.05 g/mol. Its IUPAC name is (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name(2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid
PubChem CID160904714
Molecular FormulaC61H61Cl4N13O8
Molecular Weight1246.05 g/mol
Exact Mass1243.35
IUPAC Name(2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1ccc(Cl)cc1.CC(C)(C)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccncn1.COC(=O)c1ccncn1.Cc1ccc(Cl)cc1.Cc1ccncn1.Nc1ccc(Cl)cc1C(=O)c1ccncn1.O=C(O)c1ccncn1
InChIInChI=1S/C16H16ClN3O2.C11H8ClN3O.C11H14ClNO.C7H7Cl.C6H6N2O2.C5H4N2O2.C5H6N2/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;1-6-2-4-7(8)5-3-6;1-10-6(9)5-2-3-7-4-8-5;8-5(9)4-1-2-6-3-7-4;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);2-5H,1H3;2-4H,1H3;1-3H,(H,8,9);2-4H,1H3
InChIKeySPZGJXYGJKRLLB-UHFFFAOYSA-N
XLogP12.48
TPSA310.86 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.05
LogP ≤ 512.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid?
The IUPAC name of (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid (CID 160904714) is (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid.
What is the SMILES notation for (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid?
The canonical SMILES for (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid is CC(C)(C)C(=O)Nc1ccc(Cl)cc1.CC(C)(C)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccncn1.COC(=O)c1ccncn1.Cc1ccc(Cl)cc1.Cc1ccncn1.Nc1ccc(Cl)cc1C(=O)c1ccncn1.O=C(O)c1ccncn1.
What is the InChIKey of (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid?
The InChIKey is SPZGJXYGJKRLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2.C11H8ClN3O.C11H14ClNO.C7H7Cl.C6H6N2O2.C5H4N2O2.C5H6N2/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;1-6-2-4-7(8)5-3-6;1-10-6(9)5-2-3-7-4-8-5;8-5(9)4-1-2-6-3-7-4;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);2-5H,1H3;2-4H,1H3;1-3H,(H,8,9);2-4H,1H3.
What are the key properties of (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid?
(2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid has a molecular weight of 1246.05 g/mol, XLogP of 12.48, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;1-chloro-4-methylbenzene;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;4-methylpyrimidine;methyl pyrimidine-4-carboxylate;pyrimidine-4-carboxylic acid is sourced from PubChem (CID 160904714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).