5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

C24H27N5O4S — CID 1027917

IUPAC5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCCc1nc(C)nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1Cc1ccccc1
InChIInChI=1S/C24H27N5O4S/c1-3-23-22(17-19-7-5-4-6-8-19)24(26-18(2)25-23)27-13-15-28(16-14-27)34(32,33)21-11-9-20(10-12-21)29(30)31/h4-12H,3,13-17H2,1-2H3
InChIKeyLTYYMWXFYASUQK-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.36
Rot. Bonds7

About 5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 1027917) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID1027917
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCCc1nc(C)nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1Cc1ccccc1
InChIInChI=1S/C24H27N5O4S/c1-3-23-22(17-19-7-5-4-6-8-19)24(26-18(2)25-23)27-13-15-28(16-14-27)34(32,33)21-11-9-20(10-12-21)29(30)31/h4-12H,3,13-17H2,1-2H3
InChIKeyLTYYMWXFYASUQK-UHFFFAOYSA-N
XLogP3.36
TPSA109.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 1030052
1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane
CID 1027901
(E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 1027514
N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1030233
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 1027480
1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane
CID 4621590
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
CID 4144430
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
(2-chlorophenyl)-[4-[6-ethyl-2-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83282911
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 1027502
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone
CID 4193737
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 46268139

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 1027917) is 5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is CCc1nc(C)nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is LTYYMWXFYASUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-3-23-22(17-19-7-5-4-6-8-19)24(26-18(2)25-23)27-13-15-28(16-14-27)34(32,33)21-11-9-20(10-12-21)29(30)31/h4-12H,3,13-17H2,1-2H3.
What are the key properties of 5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 481.58 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 1027917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).