methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate

C26H28N4O4S — CID 3665174

About methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate

methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate (PubChem CID 3665174) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
• PubChem CID: 3665174
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
• SMILES: COC(=O)c1c(C(=O)N2CCN(C(=O)c3cccs3)C(C)C2)nc(-c2ccccc2)nc1C(C)C
• InChI: InChI=1S/C26H28N4O4S/c1-16(2)21-20(26(33)34-4)22(28-23(27-21)18-9-6-5-7-10-18)25(32)29-12-13-30(17(3)15-29)24(31)19-11-8-14-35-19/h5-11,14,16-17H,12-13,15H2,1-4H3
• InChIKey: ARJAESJQHDYKEJ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?

The IUPAC name of methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate (CID 3665174) is methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate is COC(=O)c1c(C(=O)N2CCN(C(=O)c3cccs3)C(C)C2)nc(-c2ccccc2)nc1C(C)C.

What is the InChIKey of methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?

The InChIKey is ARJAESJQHDYKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-16(2)21-20(26(33)34-4)22(28-23(27-21)18-9-6-5-7-10-18)25(32)29-12-13-30(17(3)15-29)24(31)19-11-8-14-35-19/h5-11,14,16-17H,12-13,15H2,1-4H3.

What are the key properties of methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?

methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 3665174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).