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

C25H29N5O5S — CID 162661901

IUPACethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(OC)c3)CC2)nc1-c1ccccc1
InChIInChI=1S/C25H29N5O5S/c1-4-35-24(31)22-17(2)27-25(28-23(22)18-8-6-5-7-9-18)29-12-14-30(15-13-29)36(32,33)19-10-11-20(26)21(16-19)34-3/h5-11,16H,4,12-15,26H2,1-3H3
InChIKeyOKDKJGDJLWWHHY-UHFFFAOYSA-N
MW511.60 g/mol
LogP2.73
Rot. Bonds7

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

ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 162661901) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID162661901
Molecular FormulaC25H29N5O5S
Molecular Weight511.60 g/mol
Exact Mass511.19
IUPAC Nameethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(OC)c3)CC2)nc1-c1ccccc1
InChIInChI=1S/C25H29N5O5S/c1-4-35-24(31)22-17(2)27-25(28-23(22)18-8-6-5-7-9-18)29-12-14-30(15-13-29)36(32,33)19-10-11-20(26)21(16-19)34-3/h5-11,16H,4,12-15,26H2,1-3H3
InChIKeyOKDKJGDJLWWHHY-UHFFFAOYSA-N
XLogP2.73
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 162643018
Ethyl 2-[4-(4-amino-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162646175
Ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162646930
Ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162649312
Ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162650913
Ethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162652948
Ethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 162653067
Ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162655203
Ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 162657787
Ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162660033
Ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162662189
Ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162663347

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate (CID 162661901) is ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(OC)c3)CC2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is OKDKJGDJLWWHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-4-35-24(31)22-17(2)27-25(28-23(22)18-8-6-5-7-9-18)29-12-14-30(15-13-29)36(32,33)19-10-11-20(26)21(16-19)34-3/h5-11,16H,4,12-15,26H2,1-3H3.
What are the key properties of ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 511.60 g/mol, XLogP of 2.73, 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-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 162661901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).