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

C27H33N5O7S — CID 162649312

IUPACethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(OC)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H33N5O7S/c1-6-39-26(33)24-17(2)29-27(30-25(24)18-7-10-21(36-3)23(15-18)38-5)31-11-13-32(14-12-31)40(34,35)19-8-9-20(28)22(16-19)37-4/h7-10,15-16H,6,11-14,28H2,1-5H3
InChIKeyZXODYPGVTRAJHS-UHFFFAOYSA-N
MW571.66 g/mol
LogP2.75
Rot. Bonds9

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

ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 162649312) has the molecular formula C27H33N5O7S and a molecular weight of 571.66 g/mol. Its IUPAC name is ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID162649312
Molecular FormulaC27H33N5O7S
Molecular Weight571.66 g/mol
Exact Mass571.21
IUPAC Nameethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(OC)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H33N5O7S/c1-6-39-26(33)24-17(2)29-27(30-25(24)18-7-10-21(36-3)23(15-18)38-5)31-11-13-32(14-12-31)40(34,35)19-8-9-20(28)22(16-19)37-4/h7-10,15-16H,6,11-14,28H2,1-5H3
InChIKeyZXODYPGVTRAJHS-UHFFFAOYSA-N
XLogP2.75
TPSA146.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate (CID 162649312) is ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(OC)c3)CC2)nc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is ZXODYPGVTRAJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O7S/c1-6-39-26(33)24-17(2)29-27(30-25(24)18-7-10-21(36-3)23(15-18)38-5)31-11-13-32(14-12-31)40(34,35)19-8-9-20(28)22(16-19)37-4/h7-10,15-16H,6,11-14,28H2,1-5H3.
What are the key properties of ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate?
ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 571.66 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 162649312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).