4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine

C20H23N5O3S — CID 122341904

IUPAC4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccc4)ncn3)CC2)cc1C
InChIInChI=1S/C20H23N5O3S/c1-16-13-17(5-6-18(16)28-2)29(26,27)25-11-9-24(10-12-25)20-14-19(21-15-22-20)23-7-3-4-8-23/h3-8,13-15H,9-12H2,1-2H3
InChIKeyWJPMVLTWVLISQI-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.10
Rot. Bonds5

About 4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine

4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine (PubChem CID 122341904) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
PubChem CID122341904
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccc4)ncn3)CC2)cc1C
InChIInChI=1S/C20H23N5O3S/c1-16-13-17(5-6-18(16)28-2)29(26,27)25-11-9-24(10-12-25)20-14-19(21-15-22-20)23-7-3-4-8-23/h3-8,13-15H,9-12H2,1-2H3
InChIKeyWJPMVLTWVLISQI-UHFFFAOYSA-N
XLogP2.10
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122341906
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342145
3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-methyl-1,2-oxazole
CID 110645929
4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 121035214
6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 122342159
1-(3-chloro-2-methylphenyl)-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 2211092
4-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 122337415
4-imidazol-1-yl-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56700031
4-imidazol-1-yl-6-[4-(5-methoxy-2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56700187
4-imidazol-1-yl-6-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56919524
1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 113074863
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine?
The IUPAC name of 4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine (CID 122341904) is 4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine?
The canonical SMILES for 4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine is COc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccc4)ncn3)CC2)cc1C.
What is the InChIKey of 4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine?
The InChIKey is WJPMVLTWVLISQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-16-13-17(5-6-18(16)28-2)29(26,27)25-11-9-24(10-12-25)20-14-19(21-15-22-20)23-7-3-4-8-23/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of 4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine?
4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine has a molecular weight of 413.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine is sourced from PubChem (CID 122341904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).