4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine

C21H26N6O2S — CID 122337635

IUPAC4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
SMILESCc1ccc(CS(=O)(=O)N2CCN(c3cc(-n4nc(C)cc4C)ncn3)CC2)cc1
InChIInChI=1S/C21H26N6O2S/c1-16-4-6-19(7-5-16)14-30(28,29)26-10-8-25(9-11-26)20-13-21(23-15-22-20)27-18(3)12-17(2)24-27/h4-7,12-13,15H,8-11,14H2,1-3H3
InChIKeyZKGVMEYUZFJJGP-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.24
Rot. Bonds5

About 4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine

4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine (PubChem CID 122337635) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
PubChem CID122337635
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
SMILESCc1ccc(CS(=O)(=O)N2CCN(c3cc(-n4nc(C)cc4C)ncn3)CC2)cc1
InChIInChI=1S/C21H26N6O2S/c1-16-4-6-19(7-5-16)14-30(28,29)26-10-8-25(9-11-26)20-13-21(23-15-22-20)27-18(3)12-17(2)24-27/h4-7,12-13,15H,8-11,14H2,1-3H3
InChIKeyZKGVMEYUZFJJGP-UHFFFAOYSA-N
XLogP2.24
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.24
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
2-ethyl-4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
CID 46969861
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072487
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-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56922983
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-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342117
4-(4-benzylpiperazin-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidine
CID 146074650
4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342123
4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 122339896

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine (CID 122337635) is 4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine is Cc1ccc(CS(=O)(=O)N2CCN(c3cc(-n4nc(C)cc4C)ncn3)CC2)cc1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine?
The InChIKey is ZKGVMEYUZFJJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-16-4-6-19(7-5-16)14-30(28,29)26-10-8-25(9-11-26)20-13-21(23-15-22-20)27-18(3)12-17(2)24-27/h4-7,12-13,15H,8-11,14H2,1-3H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine?
4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine has a molecular weight of 426.55 g/mol, XLogP of 2.24, 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-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 122337635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).