4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine

C25H26N6O2S — CID 121072489

IUPAC4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)ncn2)n1
InChIInChI=1S/C25H26N6O2S/c1-19-16-20(2)31(28-19)25-17-24(26-18-27-25)29-12-14-30(15-13-29)34(32,33)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-11,16-18H,12-15H2,1-2H3
InChIKeyDFNONKAZTQPCDA-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.46
Rot. Bonds5

About 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine

4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 121072489) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID121072489
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)ncn2)n1
InChIInChI=1S/C25H26N6O2S/c1-19-16-20(2)31(28-19)25-17-24(26-18-27-25)29-12-14-30(15-13-29)34(32,33)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-11,16-18H,12-15H2,1-2H3
InChIKeyDFNONKAZTQPCDA-UHFFFAOYSA-N
XLogP3.46
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072478
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 50946302
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072521
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072487
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidine
CID 121072481
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 50946256
4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
CID 122337635
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 122337639
4-(4-benzylpiperazin-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidine
CID 146074650
4-(4,5-dimethylimidazol-1-yl)-2-methyl-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345039
4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid
CID 108781305
N-[4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 121072447

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 121072489) is 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine is Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)ncn2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is DFNONKAZTQPCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-19-16-20(2)31(28-19)25-17-24(26-18-27-25)29-12-14-30(15-13-29)34(32,33)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-11,16-18H,12-15H2,1-2H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 474.59 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 121072489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).