2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide

C16H18N4O4S — CID 136998498

IUPAC2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide
SMILESCc1nc2c(c(=O)[nH]1)CN(C(=O)c1cc(C)c(C)c(S(N)(=O)=O)c1)C2
InChIInChI=1S/C16H18N4O4S/c1-8-4-11(5-14(9(8)2)25(17,23)24)16(22)20-6-12-13(7-20)18-10(3)19-15(12)21/h4-5H,6-7H2,1-3H3,(H2,17,23,24)(H,18,19,21)
InChIKeyPESMYFCLDOXHRS-UHFFFAOYSA-N
MW362.41 g/mol
LogP0.50
Rot. Bonds2

About 2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide

2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide (PubChem CID 136998498) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide
PubChem CID136998498
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide
SMILESCc1nc2c(c(=O)[nH]1)CN(C(=O)c1cc(C)c(C)c(S(N)(=O)=O)c1)C2
InChIInChI=1S/C16H18N4O4S/c1-8-4-11(5-14(9(8)2)25(17,23)24)16(22)20-6-12-13(7-20)18-10(3)19-15(12)21/h4-5H,6-7H2,1-3H3,(H2,17,23,24)(H,18,19,21)
InChIKeyPESMYFCLDOXHRS-UHFFFAOYSA-N
XLogP0.50
TPSA126.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide?
The IUPAC name of 2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide (CID 136998498) is 2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide.
What is the SMILES notation for 2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide?
The canonical SMILES for 2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide is Cc1nc2c(c(=O)[nH]1)CN(C(=O)c1cc(C)c(C)c(S(N)(=O)=O)c1)C2.
What is the InChIKey of 2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide?
The InChIKey is PESMYFCLDOXHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-8-4-11(5-14(9(8)2)25(17,23)24)16(22)20-6-12-13(7-20)18-10(3)19-15(12)21/h4-5H,6-7H2,1-3H3,(H2,17,23,24)(H,18,19,21).
What are the key properties of 2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide?
2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide has a molecular weight of 362.41 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide is sourced from PubChem (CID 136998498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).