4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine

C19H24IN5O2S — CID 122340632

IUPAC4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
SMILESCc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)n1
InChIInChI=1S/C19H24IN5O2S/c1-15-21-18(23-8-2-3-9-23)14-19(22-15)24-10-12-25(13-11-24)28(26,27)17-6-4-16(20)5-7-17/h4-7,14H,2-3,8-13H2,1H3
InChIKeyQZMVHOVEZRQESI-UHFFFAOYSA-N
MW513.41 g/mol
LogP2.50
Rot. Bonds4

About 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine

4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 122340632) has the molecular formula C19H24IN5O2S and a molecular weight of 513.41 g/mol. Its IUPAC name is 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID122340632
Molecular FormulaC19H24IN5O2S
Molecular Weight513.41 g/mol
Exact Mass513.07
IUPAC Name4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
SMILESCc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)n1
InChIInChI=1S/C19H24IN5O2S/c1-15-21-18(23-8-2-3-9-23)14-19(22-15)24-10-12-25(13-11-24)28(26,27)17-6-4-16(20)5-7-17/h4-7,14H,2-3,8-13H2,1H3
InChIKeyQZMVHOVEZRQESI-UHFFFAOYSA-N
XLogP2.50
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[6-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidin-4-yl]morpholine
CID 122340961
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 20896378
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 56699214
2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 46268032
4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
CID 122340750
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 20896377
4-methoxy-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 42473791
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 46268139
N-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine
CID 122351272
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
CID 20896403
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 50947923
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 121035192

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine (CID 122340632) is 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine is Cc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)n1.
What is the InChIKey of 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is QZMVHOVEZRQESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24IN5O2S/c1-15-21-18(23-8-2-3-9-23)14-19(22-15)24-10-12-25(13-11-24)28(26,27)17-6-4-16(20)5-7-17/h4-7,14H,2-3,8-13H2,1H3.
What are the key properties of 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine?
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 513.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 122340632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).