methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H15BrN2O3S — CID 52502345

About methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 52502345) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 52502345
• Molecular Formula: C17H15BrN2O3S
• Molecular Weight: 407.29 g/mol
• Exact Mass: 406.00
• IUPAC Name: methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(-c2ccc(Br)cc2)s1
• InChI: InChI=1S/C17H15BrN2O3S/c1-9-14(16(21)23-2)15(20-17(22)19-9)13-8-7-12(24-13)10-3-5-11(18)6-4-10/h3-8,15H,1-2H3,(H2,19,20,22)/t15-/m0/s1
• InChIKey: AYCLWSYLSHMKLV-HNNXBMFYSA-N
• XLogP: 3.98
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.29
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 52502345) is methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(-c2ccc(Br)cc2)s1.

What is the InChIKey of methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is AYCLWSYLSHMKLV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c1-9-14(16(21)23-2)15(20-17(22)19-9)13-8-7-12(24-13)10-3-5-11(18)6-4-10/h3-8,15H,1-2H3,(H2,19,20,22)/t15-/m0/s1.

What are the key properties of methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 407.29 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 52502345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).