4-Chloro-5-ethyl-5,7-dihydro-pyrrolo[2,3-d]pyrimidin-6-one

HCID 59322362

Notes Reactions

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Basic information

CAS: 1226804-04-1
Standard SMILES: CCC1C(=O)Nc2ncnc(Cl)c21
InChIKey: IQKBJMXJOQXLEC-UHFFFAOYSA-N
Molecular formula: C8H8ClN3O
Average molar mass: 197.62 g/mol
Monoisotopic mass: 197.0355896

Names & identifiers

Preferred name: 4-Chloro-5-ethyl-5,7-dihydro-pyrrolo[2,3-d]pyrimidin-6-one
IUPAC: 4-chloro-5-ethyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one

Names & synonyms

1226804-04-14-chloro-5-ethyl-5,7-dihydro-6h-pyrrolo[2,3-d]pyrimidin-6-oneSCHEMBL2063184IQKBJMXJOQXLEC-UHFFFAOYSA-N4-Chloro-5-ethyl-5,7-dihydro-pyrrolo[2,3-d]pyrimidin-6-oneDTXSID1011818004-chloro-5-ethyl-5,7 dihydro-pyrrolo[2,3-d]pyrimidin-6-one

Database identifiers

CAS: 1226804-04-1
PubChem CID: 59322362
DTXSID: DTXSID101181800

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 54.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 223

Related reactions

5 records

New reaction record

HRID 173999As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 814742As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1685176As productuspto-grants-2012_04

HRID 1685208As reactantuspto-grants-2012_04

HRID 1685210As reactantuspto-grants-2012_04

Compound notes

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