5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid

C35H28N4O5 — CID 159118065

About 5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid

5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid (PubChem CID 159118065) has the molecular formula C35H28N4O5 and a molecular weight of 584.63 g/mol. Its IUPAC name is 5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid
• PubChem CID: 159118065
• Molecular Formula: C35H28N4O5
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.21
• IUPAC Name: 5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid
• SMILES: [H]/N=c1\ccc2c(-c3ccc(C(=O)CCc4ccc(COc5nccc(N)n5)cc4)cc3C(=O)O)c3ccc(C)cc3oc-2c1
• InChI: InChI=1S/C35H28N4O5/c1-20-2-10-26-30(16-20)44-31-18-24(36)9-12-27(31)33(26)25-11-8-23(17-28(25)34(41)42)29(40)13-7-21-3-5-22(6-4-21)19-43-35-38-15-14-32(37)39-35/h2-6,8-12,14-18,36H,7,13,19H2,1H3,(H,41,42)(H2,37,38,39)/b36-24+
• InChIKey: SRRSYAKFLMDCDR-XBQJKBNESA-N
• XLogP: 6.46
• TPSA: 152.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid (CID 159118065) is 5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)CCc4ccc(COc5nccc(N)n5)cc4)cc3C(=O)O)c3ccc(C)cc3oc-2c1.

What is the InChIKey of 5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid?

The InChIKey is SRRSYAKFLMDCDR-XBQJKBNESA-N. The full InChI is InChI=1S/C35H28N4O5/c1-20-2-10-26-30(16-20)44-31-18-24(36)9-12-27(31)33(26)25-11-8-23(17-28(25)34(41)42)29(40)13-7-21-3-5-22(6-4-21)19-43-35-38-15-14-32(37)39-35/h2-6,8-12,14-18,36H,7,13,19H2,1H3,(H,41,42)(H2,37,38,39)/b36-24+.

What are the key properties of 5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid?

5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid has a molecular weight of 584.63 g/mol, XLogP of 6.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid is sourced from PubChem (CID 159118065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).