6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine

C13H13N3O2S — CID 90585438

IUPAC6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESCc1cccc(S(=O)(=O)N2Cc3cncnc3C2)c1
InChIInChI=1S/C13H13N3O2S/c1-10-3-2-4-12(5-10)19(17,18)16-7-11-6-14-9-15-13(11)8-16/h2-6,9H,7-8H2,1H3
InChIKeySMPZQAFZPIIQEF-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.49
Rot. Bonds2

About 6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine

6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine (PubChem CID 90585438) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
PubChem CID90585438
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESCc1cccc(S(=O)(=O)N2Cc3cncnc3C2)c1
InChIInChI=1S/C13H13N3O2S/c1-10-3-2-4-12(5-10)19(17,18)16-7-11-6-14-9-15-13(11)8-16/h2-6,9H,7-8H2,1H3
InChIKeySMPZQAFZPIIQEF-UHFFFAOYSA-N
XLogP1.49
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-fluorophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585442
6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585468
6-(2,4-dimethylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 71805838
6-(4-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621137
6-[4-(2-methylpropoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585493
6-(2,4-dimethoxyphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585489
6-(5-bromothiophen-2-yl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585499
6-(5-ethylthiophen-2-yl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 71805844
5-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 47138851
6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621156
1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone
CID 121191228
4-cyclopropylidene-1-(3-methylphenyl)sulfonylpiperidine
CID 121187182

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The IUPAC name of 6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine (CID 90585438) is 6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine is Cc1cccc(S(=O)(=O)N2Cc3cncnc3C2)c1.
What is the InChIKey of 6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The InChIKey is SMPZQAFZPIIQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-10-3-2-4-12(5-10)19(17,18)16-7-11-6-14-9-15-13(11)8-16/h2-6,9H,7-8H2,1H3.
What are the key properties of 6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine has a molecular weight of 275.33 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 90585438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).