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

C24H26FN5O4S — CID 162657577

IUPACethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(F)c3)CC2)nc1-c1ccccc1
InChIInChI=1S/C24H26FN5O4S/c1-3-34-23(31)21-16(2)27-24(28-22(21)17-7-5-4-6-8-17)29-11-13-30(14-12-29)35(32,33)18-9-10-20(26)19(25)15-18/h4-10,15H,3,11-14,26H2,1-2H3
InChIKeyVOXWZAQFSMLYCD-UHFFFAOYSA-N
MW499.57 g/mol
LogP2.86
Rot. Bonds6

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

ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 162657577) has the molecular formula C24H26FN5O4S and a molecular weight of 499.57 g/mol. Its IUPAC name is ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID162657577
Molecular FormulaC24H26FN5O4S
Molecular Weight499.57 g/mol
Exact Mass499.17
IUPAC Nameethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(F)c3)CC2)nc1-c1ccccc1
InChIInChI=1S/C24H26FN5O4S/c1-3-34-23(31)21-16(2)27-24(28-22(21)17-7-5-4-6-8-17)29-11-13-30(14-12-29)35(32,33)18-9-10-20(26)19(25)15-18/h4-10,15H,3,11-14,26H2,1-2H3
InChIKeyVOXWZAQFSMLYCD-UHFFFAOYSA-N
XLogP2.86
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate (CID 162657577) is ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(F)c3)CC2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is VOXWZAQFSMLYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4S/c1-3-34-23(31)21-16(2)27-24(28-22(21)17-7-5-4-6-8-17)29-11-13-30(14-12-29)35(32,33)18-9-10-20(26)19(25)15-18/h4-10,15H,3,11-14,26H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 162657577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).