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

C13H12FN3O — CID 136992287

IUPAC2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3c(c(=O)[nH]2)CNC3)cc1F
InChIInChI=1S/C13H12FN3O/c1-7-2-3-8(4-10(7)14)12-16-11-6-15-5-9(11)13(18)17-12/h2-4,15H,5-6H2,1H3,(H,16,17,18)
InChIKeyANIZQBZQZBERJU-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.49
Rot. Bonds1

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

2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136992287) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136992287
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3c(c(=O)[nH]2)CNC3)cc1F
InChIInChI=1S/C13H12FN3O/c1-7-2-3-8(4-10(7)14)12-16-11-6-15-5-9(11)13(18)17-12/h2-4,15H,5-6H2,1H3,(H,16,17,18)
InChIKeyANIZQBZQZBERJU-UHFFFAOYSA-N
XLogP1.49
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136889800
2-(4-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136673908
2-(4-propan-2-ylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941403
2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941610
2-thiophen-3-yl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941342
2-(3,5-dimethyl-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941265
2-(4-methoxy-3-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941533
2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941302
2-(5-methylpyrimidin-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136992308
2-(2-bromo-3,4-difluorophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136906316
2-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136889662
2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride
CID 136666284

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136992287) is 2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is Cc1ccc(-c2nc3c(c(=O)[nH]2)CNC3)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is ANIZQBZQZBERJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c1-7-2-3-8(4-10(7)14)12-16-11-6-15-5-9(11)13(18)17-12/h2-4,15H,5-6H2,1H3,(H,16,17,18).
What are the key properties of 2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 245.26 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136992287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).