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

C23H24BrN3O4 — CID 42750783

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

ethyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42750783) has the molecular formula C23H24BrN3O4 and a molecular weight of 486.37 g/mol. Its IUPAC name is ethyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42750783
• Molecular Formula: C23H24BrN3O4
• Molecular Weight: 486.37 g/mol
• Exact Mass: 485.10
• IUPAC Name: ethyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(CC)C(=O)NC1c1cccc(NC(=O)c2ccccc2Br)c1
• InChI: InChI=1S/C23H24BrN3O4/c1-4-27-14(3)19(22(29)31-5-2)20(26-23(27)30)15-9-8-10-16(13-15)25-21(28)17-11-6-7-12-18(17)24/h6-13,20H,4-5H2,1-3H3,(H,25,28)(H,26,30)
• InChIKey: XXVQKZIKQOIYHS-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.37
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42750783) is ethyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CC)C(=O)NC1c1cccc(NC(=O)c2ccccc2Br)c1.

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

The InChIKey is XXVQKZIKQOIYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O4/c1-4-27-14(3)19(22(29)31-5-2)20(26-23(27)30)15-9-8-10-16(13-15)25-21(28)17-11-6-7-12-18(17)24/h6-13,20H,4-5H2,1-3H3,(H,25,28)(H,26,30).

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

ethyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 486.37 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42750783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).