2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid

C29H25N5O3 — CID 68630360

About 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid

2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid (PubChem CID 68630360) has the molecular formula C29H25N5O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid
• PubChem CID: 68630360
• Molecular Formula: C29H25N5O3
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.20
• IUPAC Name: 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid
• SMILES: COc1cc(Nc2ncc(-c3ccccc3)c(C(C(=O)O)c3ccccc3)n2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C29H25N5O3/c1-19-17-34(18-31-19)24-14-13-22(15-25(24)37-2)32-29-30-16-23(20-9-5-3-6-10-20)27(33-29)26(28(35)36)21-11-7-4-8-12-21/h3-18,26H,1-2H3,(H,35,36)(H,30,32,33)
• InChIKey: MIQFDUUVWSJKHW-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid?

The IUPAC name of 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid (CID 68630360) is 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid.

What is the SMILES notation for 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid?

The canonical SMILES for 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid is COc1cc(Nc2ncc(-c3ccccc3)c(C(C(=O)O)c3ccccc3)n2)ccc1-n1cnc(C)c1.

What is the InChIKey of 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid?

The InChIKey is MIQFDUUVWSJKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3/c1-19-17-34(18-31-19)24-14-13-22(15-25(24)37-2)32-29-30-16-23(20-9-5-3-6-10-20)27(33-29)26(28(35)36)21-11-7-4-8-12-21/h3-18,26H,1-2H3,(H,35,36)(H,30,32,33).

What are the key properties of 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid?

2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid has a molecular weight of 491.55 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid is sourced from PubChem (CID 68630360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).