5-fluoro-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one

C8H8FN3O — CID 134573998

IUPAC5-fluoro-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cnc2c(c(F)cn2C)c1=O
InChIInChI=1S/C8H8FN3O/c1-11-3-5(9)6-7(11)10-4-12(2)8(6)13/h3-4H,1-2H3
InChIKeyKBVQPHOCAFIVSJ-UHFFFAOYSA-N
MW181.17 g/mol
LogP0.41
Rot. Bonds

About 5-fluoro-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one

5-fluoro-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 134573998) has the molecular formula C8H8FN3O and a molecular weight of 181.17 g/mol. Its IUPAC name is 5-fluoro-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID134573998
Molecular FormulaC8H8FN3O
Molecular Weight181.17 g/mol
Exact Mass181.07
IUPAC Name5-fluoro-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cnc2c(c(F)cn2C)c1=O
InChIInChI=1S/C8H8FN3O/c1-11-3-5(9)6-7(11)10-4-12(2)8(6)13/h3-4H,1-2H3
InChIKeyKBVQPHOCAFIVSJ-UHFFFAOYSA-N
XLogP0.41
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 135520243
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CID 135433723
CID 135433723
CID 135403632
CID 135403632
CID 135433729
CID 135433729
CID 135456648
CID 135456648
CID 136094211
CID 136094211
CID 3041225
CID 3041225
CID 136599022
CID 136599022
CID 135463626
CID 135463626
CID 135730684
CID 135730684
CID 163654482
CID 163654482
CID 264346
CID 264346

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-fluoro-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one (CID 134573998) is 5-fluoro-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one is Cn1cnc2c(c(F)cn2C)c1=O.
What is the InChIKey of 5-fluoro-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is KBVQPHOCAFIVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN3O/c1-11-3-5(9)6-7(11)10-4-12(2)8(6)13/h3-4H,1-2H3.
What are the key properties of 5-fluoro-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one?
5-fluoro-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 181.17 g/mol, XLogP of 0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 134573998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).