acetic acid;[4-[6-amino-8-[3-(3-ethoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate

C29H32N4O6S — CID 24899610

About acetic acid;[4-[6-amino-8-[3-(3-ethoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate

acetic acid;[4-[6-amino-8-[3-(3-ethoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate (PubChem CID 24899610) has the molecular formula C29H32N4O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is acetic acid;[4-[6-amino-8-[3-(3-ethoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate.

Molecular Properties

• Compound Name: acetic acid;[4-[6-amino-8-[3-(3-ethoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
• PubChem CID: 24899610
• Molecular Formula: C29H32N4O6S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.20
• IUPAC Name: acetic acid;[4-[6-amino-8-[3-(3-ethoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
• SMILES: CC(=O)O.CCOc1cccc(-c2cccc(C3(c4ccc(OS(C)(=O)=O)cc4)N=C(N)N4CCCN=C43)c2)c1
• InChI: InChI=1S/C27H28N4O4S.C2H4O2/c1-3-34-24-10-5-8-20(18-24)19-7-4-9-22(17-19)27(25-29-15-6-16-31(25)26(28)30-27)21-11-13-23(14-12-21)35-36(2,32)33;1-2(3)4/h4-5,7-14,17-18H,3,6,15-16H2,1-2H3,(H2,28,30);1H3,(H,3,4)
• InChIKey: URABGIUKYPYTDM-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 143.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-[6-amino-8-[3-(3-ethoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?

The IUPAC name of acetic acid;[4-[6-amino-8-[3-(3-ethoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate (CID 24899610) is acetic acid;[4-[6-amino-8-[3-(3-ethoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate.

What is the SMILES notation for acetic acid;[4-[6-amino-8-[3-(3-ethoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?

The canonical SMILES for acetic acid;[4-[6-amino-8-[3-(3-ethoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate is CC(=O)O.CCOc1cccc(-c2cccc(C3(c4ccc(OS(C)(=O)=O)cc4)N=C(N)N4CCCN=C43)c2)c1.

What is the InChIKey of acetic acid;[4-[6-amino-8-[3-(3-ethoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?

The InChIKey is URABGIUKYPYTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S.C2H4O2/c1-3-34-24-10-5-8-20(18-24)19-7-4-9-22(17-19)27(25-29-15-6-16-31(25)26(28)30-27)21-11-13-23(14-12-21)35-36(2,32)33;1-2(3)4/h4-5,7-14,17-18H,3,6,15-16H2,1-2H3,(H2,28,30);1H3,(H,3,4).

What are the key properties of acetic acid;[4-[6-amino-8-[3-(3-ethoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?

acetic acid;[4-[6-amino-8-[3-(3-ethoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate has a molecular weight of 564.66 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[4-[6-amino-8-[3-(3-ethoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24899610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).