5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid

C26H22ClN5O5 — CID 146875252

About 5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid

5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid (PubChem CID 146875252) has the molecular formula C26H22ClN5O5 and a molecular weight of 519.95 g/mol. Its IUPAC name is 5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid
• PubChem CID: 146875252
• Molecular Formula: C26H22ClN5O5
• Molecular Weight: 519.95 g/mol
• Exact Mass: 519.13
• IUPAC Name: 5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid
• SMILES: CCC(=O)Cc1cnc(Nc2ccc(Oc3cnc(C(=O)O)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C26H22ClN5O5/c1-2-20(33)11-17-12-30-26(32(24(17)34)15-16-3-5-18(27)6-4-16)31-19-7-9-21(10-8-19)37-23-14-28-22(13-29-23)25(35)36/h3-10,12-14H,2,11,15H2,1H3,(H,30,31)(H,35,36)
• InChIKey: SQALLTDSMRQWNW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 136.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.95
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid?

The IUPAC name of 5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid (CID 146875252) is 5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid.

What is the SMILES notation for 5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid?

The canonical SMILES for 5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid is CCC(=O)Cc1cnc(Nc2ccc(Oc3cnc(C(=O)O)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O.

What is the InChIKey of 5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid?

The InChIKey is SQALLTDSMRQWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O5/c1-2-20(33)11-17-12-30-26(32(24(17)34)15-16-3-5-18(27)6-4-16)31-19-7-9-21(10-8-19)37-23-14-28-22(13-29-23)25(35)36/h3-10,12-14H,2,11,15H2,1H3,(H,30,31)(H,35,36).

What are the key properties of 5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid?

5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid has a molecular weight of 519.95 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid is sourced from PubChem (CID 146875252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).