2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C7H6ClN3O — CID 58398943

IUPAC2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCN1C(=O)Cc2cnc(Cl)nc21
InChIInChI=1S/C7H6ClN3O/c1-11-5(12)2-4-3-9-7(8)10-6(4)11/h3H,2H2,1H3
InChIKeyMTAFMEFZDADRMV-UHFFFAOYSA-N
MW183.60 g/mol
LogP0.65
Rot. Bonds

About 2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58398943) has the molecular formula C7H6ClN3O and a molecular weight of 183.60 g/mol. Its IUPAC name is 2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58398943
Molecular FormulaC7H6ClN3O
Molecular Weight183.60 g/mol
Exact Mass183.02
IUPAC Name2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCN1C(=O)Cc2cnc(Cl)nc21
InChIInChI=1S/C7H6ClN3O/c1-11-5(12)2-4-3-9-7(8)10-6(4)11/h3H,2H2,1H3
InChIKeyMTAFMEFZDADRMV-UHFFFAOYSA-N
XLogP0.65
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.60
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58398943) is 2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is CN1C(=O)Cc2cnc(Cl)nc21.
What is the InChIKey of 2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is MTAFMEFZDADRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O/c1-11-5(12)2-4-3-9-7(8)10-6(4)11/h3H,2H2,1H3.
What are the key properties of 2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 183.60 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58398943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).