1,3-dimethyl-6-[4-[3-[2-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid

C31H36N4O8S — CID 67849734

About 1,3-dimethyl-6-[4-[3-[2-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid

1,3-dimethyl-6-[4-[3-[2-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid (PubChem CID 67849734) has the molecular formula C31H36N4O8S and a molecular weight of 624.72 g/mol. Its IUPAC name is 1,3-dimethyl-6-[4-[3-[2-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid.

Molecular Properties

• Compound Name: 1,3-dimethyl-6-[4-[3-[2-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid
• PubChem CID: 67849734
• Molecular Formula: C31H36N4O8S
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.23
• IUPAC Name: 1,3-dimethyl-6-[4-[3-[2-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid
• SMILES: CSc1ccc(C=CC(=O)c2ccccc2OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C29H34N4O4S.C2H2O4/c1-30-27(21-28(35)31(2)29(30)36)33-18-16-32(17-19-33)15-6-20-37-26-8-5-4-7-24(26)25(34)14-11-22-9-12-23(38-3)13-10-22;3-1(4)2(5)6/h4-5,7-14,21H,6,15-20H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: OBFFLWCNSWFMCK-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 151.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[4-[3-[2-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid?

The IUPAC name of 1,3-dimethyl-6-[4-[3-[2-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid (CID 67849734) is 1,3-dimethyl-6-[4-[3-[2-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid.

What is the SMILES notation for 1,3-dimethyl-6-[4-[3-[2-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid?

The canonical SMILES for 1,3-dimethyl-6-[4-[3-[2-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid is CSc1ccc(C=CC(=O)c2ccccc2OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1.O=C(O)C(=O)O.

What is the InChIKey of 1,3-dimethyl-6-[4-[3-[2-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid?

The InChIKey is OBFFLWCNSWFMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S.C2H2O4/c1-30-27(21-28(35)31(2)29(30)36)33-18-16-32(17-19-33)15-6-20-37-26-8-5-4-7-24(26)25(34)14-11-22-9-12-23(38-3)13-10-22;3-1(4)2(5)6/h4-5,7-14,21H,6,15-20H2,1-3H3;(H,3,4)(H,5,6).

What are the key properties of 1,3-dimethyl-6-[4-[3-[2-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid?

1,3-dimethyl-6-[4-[3-[2-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid has a molecular weight of 624.72 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-6-[4-[3-[2-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid is sourced from PubChem (CID 67849734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).