2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one

C13H11N3O — CID 158240536

IUPAC2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1Cc1ccncn1
InChIInChI=1S/C13H11N3O/c17-13-12-4-2-1-3-10(12)7-16(13)8-11-5-6-14-9-15-11/h1-6,9H,7-8H2
InChIKeyIHAMYBHZZOQVCZ-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.63
Rot. Bonds2

About 2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one

2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one (PubChem CID 158240536) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one
PubChem CID158240536
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1Cc1ccncn1
InChIInChI=1S/C13H11N3O/c17-13-12-4-2-1-3-10(12)7-16(13)8-11-5-6-14-9-15-11/h1-6,9H,7-8H2
InChIKeyIHAMYBHZZOQVCZ-UHFFFAOYSA-N
XLogP1.63
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973923
2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one
CID 137409510
2-(aminomethyl)-3H-isoindol-1-one
CID 143012246
2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride
CID 142800860
2-[(4-aminophenyl)methyl]-3H-isoindol-1-one
CID 171099750
2-[3-oxo-3-(3-pyrimidin-4-ylpiperidin-1-yl)propyl]-3H-isoindol-1-one
CID 86285552
5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
CID 117016029
2-(2H-benzotriazol-5-ylmethyl)-3H-isoindol-1-one
CID 176907257
2-(2-aminoethyl)-3H-isoindol-1-one;hydrobromide
CID 75485475
2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
CID 43625924
2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104809284
2-stannyl-3H-isoindol-1-one
CID 151195244

Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one (CID 158240536) is 2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one is O=C1c2ccccc2CN1Cc1ccncn1.
What is the InChIKey of 2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one?
The InChIKey is IHAMYBHZZOQVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c17-13-12-4-2-1-3-10(12)7-16(13)8-11-5-6-14-9-15-11/h1-6,9H,7-8H2.
What are the key properties of 2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one?
2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one has a molecular weight of 225.25 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 158240536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).