ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate

C25H28FN5O5S — CID 162663347

About ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate

ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 162663347) has the molecular formula C25H28FN5O5S and a molecular weight of 529.59 g/mol. Its IUPAC name is ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
• PubChem CID: 162663347
• Molecular Formula: C25H28FN5O5S
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.18
• IUPAC Name: ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(F)c3)CC2)nc1-c1ccc(OC)cc1
• InChI: InChI=1S/C25H28FN5O5S/c1-4-36-24(32)22-16(2)28-25(29-23(22)17-5-7-18(35-3)8-6-17)30-11-13-31(14-12-30)37(33,34)19-9-10-21(27)20(26)15-19/h5-10,15H,4,11-14,27H2,1-3H3
• InChIKey: JZZKNAKGIFRGQU-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 127.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate (CID 162663347) is ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(F)c3)CC2)nc1-c1ccc(OC)cc1.

What is the InChIKey of ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?

The InChIKey is JZZKNAKGIFRGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O5S/c1-4-36-24(32)22-16(2)28-25(29-23(22)17-5-7-18(35-3)8-6-17)30-11-13-31(14-12-30)37(33,34)19-9-10-21(27)20(26)15-19/h5-10,15H,4,11-14,27H2,1-3H3.

What are the key properties of ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?

ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 529.59 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 162663347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).