4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid

C19H18N8O4 — CID 171818579

About 4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid

4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid (PubChem CID 171818579) has the molecular formula C19H18N8O4 and a molecular weight of 422.41 g/mol. Its IUPAC name is 4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid
• PubChem CID: 171818579
• Molecular Formula: C19H18N8O4
• Molecular Weight: 422.41 g/mol
• Exact Mass: 422.15
• IUPAC Name: 4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid
• SMILES: COc1c(Nc2nc(Nc3cnn(C)c3)ncc2C(=O)O)cccc1-c1nnc(C)o1
• InChI: InChI=1S/C19H18N8O4/c1-10-25-26-17(31-10)12-5-4-6-14(15(12)30-3)23-16-13(18(28)29)8-20-19(24-16)22-11-7-21-27(2)9-11/h4-9H,1-3H3,(H,28,29)(H2,20,22,23,24)
• InChIKey: OVIVHOIWWPMOSO-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 153.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.41
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid?

The IUPAC name of 4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid (CID 171818579) is 4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid?

The canonical SMILES for 4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid is COc1c(Nc2nc(Nc3cnn(C)c3)ncc2C(=O)O)cccc1-c1nnc(C)o1.

What is the InChIKey of 4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid?

The InChIKey is OVIVHOIWWPMOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O4/c1-10-25-26-17(31-10)12-5-4-6-14(15(12)30-3)23-16-13(18(28)29)8-20-19(24-16)22-11-7-21-27(2)9-11/h4-9H,1-3H3,(H,28,29)(H2,20,22,23,24).

What are the key properties of 4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid?

4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid has a molecular weight of 422.41 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 171818579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).