4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid

C22H19Cl2N7O3 — CID 174288142

About 4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid

4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid (PubChem CID 174288142) has the molecular formula C22H19Cl2N7O3 and a molecular weight of 500.35 g/mol. Its IUPAC name is 4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid
• PubChem CID: 174288142
• Molecular Formula: C22H19Cl2N7O3
• Molecular Weight: 500.35 g/mol
• Exact Mass: 499.09
• IUPAC Name: 4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid
• SMILES: CNc1nc(C)nc(Nc2ncncc2C(=O)O)c1NCc1ccc(-c2cc(Cl)ccc2Cl)o1
• InChI: InChI=1S/C22H19Cl2N7O3/c1-11-29-20(25-2)18(21(30-11)31-19-15(22(32)33)9-26-10-28-19)27-8-13-4-6-17(34-13)14-7-12(23)3-5-16(14)24/h3-7,9-10,27H,8H2,1-2H3,(H,32,33)(H2,25,26,28,29,30,31)
• InChIKey: XPGURDNHPBNCTA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 138.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.35
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid?

The IUPAC name of 4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid (CID 174288142) is 4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid?

The canonical SMILES for 4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid is CNc1nc(C)nc(Nc2ncncc2C(=O)O)c1NCc1ccc(-c2cc(Cl)ccc2Cl)o1.

What is the InChIKey of 4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid?

The InChIKey is XPGURDNHPBNCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N7O3/c1-11-29-20(25-2)18(21(30-11)31-19-15(22(32)33)9-26-10-28-19)27-8-13-4-6-17(34-13)14-7-12(23)3-5-16(14)24/h3-7,9-10,27H,8H2,1-2H3,(H,32,33)(H2,25,26,28,29,30,31).

What are the key properties of 4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid?

4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 500.35 g/mol, XLogP of 5.24, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 174288142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).