2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]acetic acid

C28H27ClN4O5 — CID 134823307

About 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]acetic acid

2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]acetic acid (PubChem CID 134823307) has the molecular formula C28H27ClN4O5 and a molecular weight of 535.00 g/mol. Its IUPAC name is 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]acetic acid
• PubChem CID: 134823307
• Molecular Formula: C28H27ClN4O5
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.17
• IUPAC Name: 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]acetic acid
• SMILES: CCC(=O)NC1CN=C(Nc2ccc(Oc3cccc(CC(=O)O)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C28H27ClN4O5/c1-2-25(34)32-24-16-30-28(33(27(24)37)17-18-6-8-20(29)9-7-18)31-21-10-12-22(13-11-21)38-23-5-3-4-19(14-23)15-26(35)36/h3-14,24H,2,15-17H2,1H3,(H,30,31)(H,32,34)(H,35,36)
• InChIKey: RFRUTYQPELUYHG-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 120.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]acetic acid?

The IUPAC name of 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]acetic acid (CID 134823307) is 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]acetic acid is CCC(=O)NC1CN=C(Nc2ccc(Oc3cccc(CC(=O)O)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]acetic acid?

The InChIKey is RFRUTYQPELUYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5/c1-2-25(34)32-24-16-30-28(33(27(24)37)17-18-6-8-20(29)9-7-18)31-21-10-12-22(13-11-21)38-23-5-3-4-19(14-23)15-26(35)36/h3-14,24H,2,15-17H2,1H3,(H,30,31)(H,32,34)(H,35,36).

What are the key properties of 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]acetic acid?

2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]acetic acid has a molecular weight of 535.00 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 134823307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).