4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine

C22H28N6O2S — CID 121072487

IUPAC4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cc(C)c(C)cc4C)CC3)ncn2)n1
InChIInChI=1S/C22H28N6O2S/c1-15-10-17(3)20(11-16(15)2)31(29,30)27-8-6-26(7-9-27)21-13-22(24-14-23-21)28-19(5)12-18(4)25-28/h10-14H,6-9H2,1-5H3
InChIKeyULBMKDNWIJXFOQ-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.72
Rot. Bonds4

About 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine

4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 121072487) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID121072487
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cc(C)c(C)cc4C)CC3)ncn2)n1
InChIInChI=1S/C22H28N6O2S/c1-15-10-17(3)20(11-16(15)2)31(29,30)27-8-6-26(7-9-27)21-13-22(24-14-23-21)28-19(5)12-18(4)25-28/h10-14H,6-9H2,1-5H3
InChIKeyULBMKDNWIJXFOQ-UHFFFAOYSA-N
XLogP2.72
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidine
CID 121072481
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072489
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-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 122337639
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072521
methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122337614
4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343397
4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
CID 122337635
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine
CID 108781297
4-imidazol-1-yl-6-[4-(5-methoxy-2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56700187
4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidine
CID 155974136

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 121072487) is 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine is Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cc(C)c(C)cc4C)CC3)ncn2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is ULBMKDNWIJXFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-15-10-17(3)20(11-16(15)2)31(29,30)27-8-6-26(7-9-27)21-13-22(24-14-23-21)28-19(5)12-18(4)25-28/h10-14H,6-9H2,1-5H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 440.57 g/mol, XLogP of 2.72, 4 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-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 121072487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).