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

C13H12ClN3O2S — CID 90585468

IUPAC6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2Cc3cncnc3C2)cc1Cl
InChIInChI=1S/C13H12ClN3O2S/c1-9-2-3-11(4-12(9)14)20(18,19)17-6-10-5-15-8-16-13(10)7-17/h2-5,8H,6-7H2,1H3
InChIKeyBTKWINWXNIFXDX-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.14
Rot. Bonds2

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

6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine (PubChem CID 90585468) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
PubChem CID90585468
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2Cc3cncnc3C2)cc1Cl
InChIInChI=1S/C13H12ClN3O2S/c1-9-2-3-11(4-12(9)14)20(18,19)17-6-10-5-15-8-16-13(10)7-17/h2-5,8H,6-7H2,1H3
InChIKeyBTKWINWXNIFXDX-UHFFFAOYSA-N
XLogP2.14
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585438
6-(3-fluorophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585442
6-(2,4-dimethylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 71805838
6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621156
6-(4-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621137
6-[4-(2-chlorophenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 72719553
1-(3-chloro-4-methylphenyl)sulfonyl-4-cyclopropylidenepiperidine
CID 121187216
6-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-b]pyridine
CID 121191240
5-(3-chloro-4-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 53145359
6-(2,4-dimethoxyphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585489
2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 110646847
6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585472

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The IUPAC name of 6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine (CID 90585468) is 6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine is Cc1ccc(S(=O)(=O)N2Cc3cncnc3C2)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The InChIKey is BTKWINWXNIFXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-9-2-3-11(4-12(9)14)20(18,19)17-6-10-5-15-8-16-13(10)7-17/h2-5,8H,6-7H2,1H3.
What are the key properties of 6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine has a molecular weight of 309.78 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 90585468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).