6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine

C13H12ClN3O2S — CID 90585472

IUPAC6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1Cc2cncnc2C1
InChIInChI=1S/C13H12ClN3O2S/c14-12-3-1-10(2-4-12)8-20(18,19)17-6-11-5-15-9-16-13(11)7-17/h1-5,9H,6-8H2
InChIKeyYIWCMCOCWHWTFK-UHFFFAOYSA-N
MW309.78 g/mol
LogP1.98
Rot. Bonds3

About 6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine

6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine (PubChem CID 90585472) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
PubChem CID90585472
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1Cc2cncnc2C1
InChIInChI=1S/C13H12ClN3O2S/c14-12-3-1-10(2-4-12)8-20(18,19)17-6-11-5-15-9-16-13(11)7-17/h1-5,9H,6-8H2
InChIKeyYIWCMCOCWHWTFK-UHFFFAOYSA-N
XLogP1.98
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine (CID 90585472) is 6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine is O=S(=O)(Cc1ccc(Cl)cc1)N1Cc2cncnc2C1.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The InChIKey is YIWCMCOCWHWTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c14-12-3-1-10(2-4-12)8-20(18,19)17-6-11-5-15-9-16-13(11)7-17/h1-5,9H,6-8H2.
What are the key properties of 6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine has a molecular weight of 309.78 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 90585472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).