2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

C13H12FN3O2 — CID 136889800

IUPAC2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3c(c(=O)[nH]2)CNC3)ccc1F
InChIInChI=1S/C13H12FN3O2/c1-19-11-4-7(2-3-9(11)14)12-16-10-6-15-5-8(10)13(18)17-12/h2-4,15H,5-6H2,1H3,(H,16,17,18)
InChIKeyAHPGWZLXUVPQPY-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.19
Rot. Bonds2

About 2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136889800) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136889800
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3c(c(=O)[nH]2)CNC3)ccc1F
InChIInChI=1S/C13H12FN3O2/c1-19-11-4-7(2-3-9(11)14)12-16-10-6-15-5-8(10)13(18)17-12/h2-4,15H,5-6H2,1H3,(H,16,17,18)
InChIKeyAHPGWZLXUVPQPY-UHFFFAOYSA-N
XLogP1.19
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136889662
2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136992287
2-(4-fluoro-3-methoxyphenyl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 136938664
2-(4-methoxy-3-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941533
2-(4-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136673908
2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941610
2-(4-propan-2-ylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941403
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135830947
5-bromo-2-(4-fluoro-3-methoxyphenyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136889677
2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 107923253
2-(4-fluoro-3-methoxyphenyl)-4-propyl-1H-pyrimidin-6-one
CID 136889657
4-ethyl-2-(4-fluoro-3-methoxyphenyl)-1H-pyrimidin-6-one
CID 136938663

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136889800) is 2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is COc1cc(-c2nc3c(c(=O)[nH]2)CNC3)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is AHPGWZLXUVPQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-19-11-4-7(2-3-9(11)14)12-16-10-6-15-5-8(10)13(18)17-12/h2-4,15H,5-6H2,1H3,(H,16,17,18).
What are the key properties of 2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 261.26 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136889800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).