2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C26H31N3O5S — CID 3556445

About 2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3556445) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 3556445
• Molecular Formula: C26H31N3O5S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.20
• IUPAC Name: 2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: COc1ccc(C(=O)Nc2ccc(C3NC(=S)N(C)C(C)=C3C(=O)OCC(C)C)cc2)c(OC)c1
• InChI: InChI=1S/C26H31N3O5S/c1-15(2)14-34-25(31)22-16(3)29(4)26(35)28-23(22)17-7-9-18(10-8-17)27-24(30)20-12-11-19(32-5)13-21(20)33-6/h7-13,15,23H,14H2,1-6H3,(H,27,30)(H,28,35)
• InChIKey: SSNGFUWRCLIOAT-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 3556445) is 2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COc1ccc(C(=O)Nc2ccc(C3NC(=S)N(C)C(C)=C3C(=O)OCC(C)C)cc2)c(OC)c1.

What is the InChIKey of 2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is SSNGFUWRCLIOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-15(2)14-34-25(31)22-16(3)29(4)26(35)28-23(22)17-7-9-18(10-8-17)27-24(30)20-12-11-19(32-5)13-21(20)33-6/h7-13,15,23H,14H2,1-6H3,(H,27,30)(H,28,35).

What are the key properties of 2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 497.62 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3556445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).