2-[3-[[5-cyano-4-[4-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamoyl]phenyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]oxymethyl]phenyl]acetic acid

C38H25N7O6 — CID 145023549

About 2-[3-[[5-cyano-4-[4-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamoyl]phenyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]oxymethyl]phenyl]acetic acid

2-[3-[[5-cyano-4-[4-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamoyl]phenyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]oxymethyl]phenyl]acetic acid (PubChem CID 145023549) has the molecular formula C38H25N7O6 and a molecular weight of 675.66 g/mol. Its IUPAC name is 2-[3-[[5-cyano-4-[4-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamoyl]phenyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]oxymethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-cyano-4-[4-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamoyl]phenyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]oxymethyl]phenyl]acetic acid
• PubChem CID: 145023549
• Molecular Formula: C38H25N7O6
• Molecular Weight: 675.66 g/mol
• Exact Mass: 675.19
• IUPAC Name: 2-[3-[[5-cyano-4-[4-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamoyl]phenyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]oxymethyl]phenyl]acetic acid
• SMILES: N#Cc1c(-c2ccccc2)nc(NC(=O)c2ccc(-c3ccc(-c4nc(OCc5cccc(CC(=O)O)c5)[nH]c(=O)c4C#N)cc3)cc2)[nH]c1=O
• InChI: InChI=1S/C38H25N7O6/c39-19-29-32(26-7-2-1-3-8-26)41-37(44-35(29)49)43-34(48)28-15-11-25(12-16-28)24-9-13-27(14-10-24)33-30(20-40)36(50)45-38(42-33)51-21-23-6-4-5-22(17-23)18-31(46)47/h1-17H,18,21H2,(H,46,47)(H,42,45,50)(H2,41,43,44,48,49)
• InChIKey: YWAKFUUDCWXVGX-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 214.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.66
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-cyano-4-[4-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamoyl]phenyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]oxymethyl]phenyl]acetic acid?

The IUPAC name of 2-[3-[[5-cyano-4-[4-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamoyl]phenyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]oxymethyl]phenyl]acetic acid (CID 145023549) is 2-[3-[[5-cyano-4-[4-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamoyl]phenyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]oxymethyl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[[5-cyano-4-[4-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamoyl]phenyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]oxymethyl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[[5-cyano-4-[4-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamoyl]phenyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]oxymethyl]phenyl]acetic acid is N#Cc1c(-c2ccccc2)nc(NC(=O)c2ccc(-c3ccc(-c4nc(OCc5cccc(CC(=O)O)c5)[nH]c(=O)c4C#N)cc3)cc2)[nH]c1=O.

What is the InChIKey of 2-[3-[[5-cyano-4-[4-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamoyl]phenyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]oxymethyl]phenyl]acetic acid?

The InChIKey is YWAKFUUDCWXVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N7O6/c39-19-29-32(26-7-2-1-3-8-26)41-37(44-35(29)49)43-34(48)28-15-11-25(12-16-28)24-9-13-27(14-10-24)33-30(20-40)36(50)45-38(42-33)51-21-23-6-4-5-22(17-23)18-31(46)47/h1-17H,18,21H2,(H,46,47)(H,42,45,50)(H2,41,43,44,48,49).

What are the key properties of 2-[3-[[5-cyano-4-[4-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamoyl]phenyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]oxymethyl]phenyl]acetic acid?

2-[3-[[5-cyano-4-[4-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamoyl]phenyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]oxymethyl]phenyl]acetic acid has a molecular weight of 675.66 g/mol, XLogP of 5.06, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-cyano-4-[4-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamoyl]phenyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 145023549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).