2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

C13H11ClFN3O — CID 136941243

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2cccc(Cl)c2F)nc2c1CNC2
InChIInChI=1S/C13H11ClFN3O/c14-9-3-1-2-7(12(9)15)4-11-17-10-6-16-5-8(10)13(19)18-11/h1-3,16H,4-6H2,(H,17,18,19)
InChIKeySRTZISURBORLAM-UHFFFAOYSA-N
MW279.70 g/mol
LogP1.76
Rot. Bonds2

About 2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136941243) has the molecular formula C13H11ClFN3O and a molecular weight of 279.70 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136941243
Molecular FormulaC13H11ClFN3O
Molecular Weight279.70 g/mol
Exact Mass279.06
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2cccc(Cl)c2F)nc2c1CNC2
InChIInChI=1S/C13H11ClFN3O/c14-9-3-1-2-7(12(9)15)4-11-17-10-6-16-5-8(10)13(19)18-11/h1-3,16H,4-6H2,(H,17,18,19)
InChIKeySRTZISURBORLAM-UHFFFAOYSA-N
XLogP1.76
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136941243) is 2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2cccc(Cl)c2F)nc2c1CNC2.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is SRTZISURBORLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O/c14-9-3-1-2-7(12(9)15)4-11-17-10-6-16-5-8(10)13(19)18-11/h1-3,16H,4-6H2,(H,17,18,19).
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 279.70 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).