3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one

C13H12N4O — CID 129071308

IUPAC3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one
SMILESCC1NC(=O)c2ccc(Nc3ccncn3)cc21
InChIInChI=1S/C13H12N4O/c1-8-11-6-9(2-3-10(11)13(18)16-8)17-12-4-5-14-7-15-12/h2-8H,1H3,(H,16,18)(H,14,15,17)
InChIKeyOWEDOBFUVPKBNA-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.02
Rot. Bonds2

About 3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one

3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one (PubChem CID 129071308) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one
PubChem CID129071308
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one
SMILESCC1NC(=O)c2ccc(Nc3ccncn3)cc21
InChIInChI=1S/C13H12N4O/c1-8-11-6-9(2-3-10(11)13(18)16-8)17-12-4-5-14-7-15-12/h2-8H,1H3,(H,16,18)(H,14,15,17)
InChIKeyOWEDOBFUVPKBNA-UHFFFAOYSA-N
XLogP2.02
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one (CID 129071308) is 3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one is CC1NC(=O)c2ccc(Nc3ccncn3)cc21.
What is the InChIKey of 3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one?
The InChIKey is OWEDOBFUVPKBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-8-11-6-9(2-3-10(11)13(18)16-8)17-12-4-5-14-7-15-12/h2-8H,1H3,(H,16,18)(H,14,15,17).
What are the key properties of 3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one?
3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one has a molecular weight of 240.27 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 129071308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).