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

C12H10N4O4S — CID 90585464

IUPAC6-(4-nitrophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2Cc3cncnc3C2)cc1
InChIInChI=1S/C12H10N4O4S/c17-16(18)10-1-3-11(4-2-10)21(19,20)15-6-9-5-13-8-14-12(9)7-15/h1-5,8H,6-7H2
InChIKeyBZCNIAIUKFRYRX-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.09
Rot. Bonds3

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

6-(4-nitrophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine (PubChem CID 90585464) has the molecular formula C12H10N4O4S and a molecular weight of 306.30 g/mol. Its IUPAC name is 6-(4-nitrophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(4-nitrophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
PubChem CID90585464
Molecular FormulaC12H10N4O4S
Molecular Weight306.30 g/mol
Exact Mass306.04
IUPAC Name6-(4-nitrophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2Cc3cncnc3C2)cc1
InChIInChI=1S/C12H10N4O4S/c17-16(18)10-1-3-11(4-2-10)21(19,20)15-6-9-5-13-8-14-12(9)7-15/h1-5,8H,6-7H2
InChIKeyBZCNIAIUKFRYRX-UHFFFAOYSA-N
XLogP1.09
TPSA106.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-(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
6-(2,4-dimethylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 71805838
6-(5-ethylthiophen-2-yl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 71805844
6-(2,4-dimethoxyphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585489
1-(4-nitrophenyl)sulfonylpyrazole
CID 737698
6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585472
4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide
CID 121191276
6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621156
1-(4-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine
CID 101053011

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-nitrophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine (CID 90585464) is 6-(4-nitrophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-nitrophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-nitrophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine is O=[N+]([O-])c1ccc(S(=O)(=O)N2Cc3cncnc3C2)cc1.
What is the InChIKey of 6-(4-nitrophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The InChIKey is BZCNIAIUKFRYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4S/c17-16(18)10-1-3-11(4-2-10)21(19,20)15-6-9-5-13-8-14-12(9)7-15/h1-5,8H,6-7H2.
What are the key properties of 6-(4-nitrophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
6-(4-nitrophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine has a molecular weight of 306.30 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 90585464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).