5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one

C8H8FN3O — CID 122544928

IUPAC5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCc1[nH]c2nc(=O)n(C)cc2c1F
InChIInChI=1S/C8H8FN3O/c1-4-6(9)5-3-12(2)8(13)11-7(5)10-4/h3H,1-2H3,(H,10,11,13)
InChIKeyMHNMEAYSJREWFH-UHFFFAOYSA-N
MW181.17 g/mol
LogP0.71
Rot. Bonds

About 5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one

5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 122544928) has the molecular formula C8H8FN3O and a molecular weight of 181.17 g/mol. Its IUPAC name is 5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID122544928
Molecular FormulaC8H8FN3O
Molecular Weight181.17 g/mol
Exact Mass181.07
IUPAC Name5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCc1[nH]c2nc(=O)n(C)cc2c1F
InChIInChI=1S/C8H8FN3O/c1-4-6(9)5-3-12(2)8(13)11-7(5)10-4/h3H,1-2H3,(H,10,11,13)
InChIKeyMHNMEAYSJREWFH-UHFFFAOYSA-N
XLogP0.71
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 118004971
3-ethyl-5-fluoro-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 118005068
5-fluoro-6-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 122543796
6-(3-aminopropyl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 90195081
3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 118005067
3,5,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 118005109
6-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 122543793
5,6-dimethyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 122543797
3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 134389861
3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 139323275
3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;ethane
CID 142285345
ethane;3,5,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 144823808

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 122544928) is 5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one is Cc1[nH]c2nc(=O)n(C)cc2c1F.
What is the InChIKey of 5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is MHNMEAYSJREWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN3O/c1-4-6(9)5-3-12(2)8(13)11-7(5)10-4/h3H,1-2H3,(H,10,11,13).
What are the key properties of 5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 181.17 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 122544928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).