2-methylpropyl 6-[4-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C25H28BrN3O3S — CID 4297456

About 2-methylpropyl 6-[4-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

2-methylpropyl 6-[4-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4297456) has the molecular formula C25H28BrN3O3S and a molecular weight of 530.49 g/mol. Its IUPAC name is 2-methylpropyl 6-[4-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 6-[4-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 4297456
• Molecular Formula: C25H28BrN3O3S
• Molecular Weight: 530.49 g/mol
• Exact Mass: 529.10
• IUPAC Name: 2-methylpropyl 6-[4-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCN1C(=S)NC(c2ccc(NC(=O)c3ccccc3Br)cc2)C(C(=O)OCC(C)C)=C1C
• InChI: InChI=1S/C25H28BrN3O3S/c1-5-29-16(4)21(24(31)32-14-15(2)3)22(28-25(29)33)17-10-12-18(13-11-17)27-23(30)19-8-6-7-9-20(19)26/h6-13,15,22H,5,14H2,1-4H3,(H,27,30)(H,28,33)
• InChIKey: RDGMAXZQOHIMNO-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methylpropyl 6-[4-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4297456) is 2-methylpropyl 6-[4-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for 2-methylpropyl 6-[4-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)NC(c2ccc(NC(=O)c3ccccc3Br)cc2)C(C(=O)OCC(C)C)=C1C.

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

The InChIKey is RDGMAXZQOHIMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O3S/c1-5-29-16(4)21(24(31)32-14-15(2)3)22(28-25(29)33)17-10-12-18(13-11-17)27-23(30)19-8-6-7-9-20(19)26/h6-13,15,22H,5,14H2,1-4H3,(H,27,30)(H,28,33).

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

2-methylpropyl 6-[4-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 530.49 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 6-[4-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4297456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).