Basic information
- CAS
39112-72-6- Standard SMILES
Cn1c(=O)c2cc[nH]c2n(C)c1=O- InChIKey
SKJJVYVZMFKWBP-UHFFFAOYSA-N- Molecular formula
- C8H9N3O2
- Average molar mass
- 179.18 g/mol
- Monoisotopic mass
- 179.06947653
Names & identifiers
- Preferred name
- 1H-Pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione, 1,3-dimethyl-
- IUPAC
- 1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
- English name
- 1,3-Dimethyl-1,2,3,4-tetrahydro-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
- Molecular formula
- C8H9N3O2
- Molecular weight
- 179.18
Names & synonyms
39112-72-6NSC 792271H-Pyrrolo(2,3-d)pyrimidine-2,4(3H,7H)-dione, 1,3-dimethyl-BRN 06109031H-Pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione, 1,3-dimethyl-DTXSID601923591H-Pyrrolo[3,2-d]pyrimidine-5,7(4H,6H)-dione, 4,6-dimethyl-1H-Pyrrolo(3,2-d)pyrimidine-5,7(4H,6H)-dione, 4,6-dimethyl-RefChem:79963DTXCID20114850SKJJVYVZMFKWBP-UHFFFAOYSA-N1,3-dimethyl-1h-pyrrolo[2,3-d]pyrimidine-2,4(3h,7h)-dione
Show more names
BBV-000263201,3-Dimethylpyrrolopyrimidine-2,4-dione1,3-dimethyl-7H-pyrrolo[3,2-e]pyrimidine-2,4-dione1,3-dimethyl-7H-pyrrolo[3,2-e]pyrimidine-2,4-quinone
1,3-Dimethyl-1H-pyrrolo(2,3-d)pyrimidine-2,4(3H,7H)-dioneCHEMBL398521,3-dimethyl-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-2,4-dione1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dioneNSC792271,3-Dimethyl-1H-pyrrolo[2,3-d]-pyrimidine-2,4(3H,7H)-dione1,3-Dimethyl-1,2,3,4-tetrahydro-7H-pyrrolo[2,3-d]pyrimidine-2,4-dioneSCHEMBL609776
Database identifiers
- CAS
39112-72-6- PubChem CID
- 96548
- DTXSID
DTXSID60192359- ChEMBL
CHEMBL39852- Nikkaji
- J72.973F
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 56.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 266
Physicochemical properties
- Melting point
- 300 °C · 300 °C
- Boiling point
- 369.6 · 369.6±34.0 °C(Predicted)
- Density
- 1.381 · 1.381±0.06 g/cm3(Predicted)
- pka
- 15.8 · 15.80±0.20(Predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Suppliers5 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海丸全化学科技有限公司18721745940 · [email protected]
济南景源生物科技有限公司18678301331 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
2 records
Compound notes
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