4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine

C13H17N5O2S — CID 110103734

IUPAC4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine
SMILESCc1ccnc(C2CCN(S(=O)(=O)c3cn(C)cn3)C2)n1
InChIInChI=1S/C13H17N5O2S/c1-10-3-5-14-13(16-10)11-4-6-18(7-11)21(19,20)12-8-17(2)9-15-12/h3,5,8-9,11H,4,6-7H2,1-2H3
InChIKeyRRFYSAATICLPGS-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.70
Rot. Bonds3

About 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine

4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine (PubChem CID 110103734) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine.

Molecular Properties

Compound Name4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine
PubChem CID110103734
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine
SMILESCc1ccnc(C2CCN(S(=O)(=O)c3cn(C)cn3)C2)n1
InChIInChI=1S/C13H17N5O2S/c1-10-3-5-14-13(16-10)11-4-6-18(7-11)21(19,20)12-8-17(2)9-15-12/h3,5,8-9,11H,4,6-7H2,1-2H3
InChIKeyRRFYSAATICLPGS-UHFFFAOYSA-N
XLogP0.70
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine?
The IUPAC name of 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine (CID 110103734) is 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine.
What is the SMILES notation for 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine?
The canonical SMILES for 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine is Cc1ccnc(C2CCN(S(=O)(=O)c3cn(C)cn3)C2)n1.
What is the InChIKey of 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine?
The InChIKey is RRFYSAATICLPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-10-3-5-14-13(16-10)11-4-6-18(7-11)21(19,20)12-8-17(2)9-15-12/h3,5,8-9,11H,4,6-7H2,1-2H3.
What are the key properties of 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine?
4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine has a molecular weight of 307.38 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine is sourced from PubChem (CID 110103734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).