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

C13H11ClN4O — CID 129071340

IUPAC7-chloro-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one
SMILESCC1NC(=O)c2c(Cl)cc(Nc3ccncn3)cc21
InChIInChI=1S/C13H11ClN4O/c1-7-9-4-8(18-11-2-3-15-6-16-11)5-10(14)12(9)13(19)17-7/h2-7H,1H3,(H,17,19)(H,15,16,18)
InChIKeyDDYNEGJKWWULKJ-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.68
Rot. Bonds2

About 7-chloro-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one

7-chloro-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one (PubChem CID 129071340) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 7-chloro-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-chloro-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one
PubChem CID129071340
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name7-chloro-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one
SMILESCC1NC(=O)c2c(Cl)cc(Nc3ccncn3)cc21
InChIInChI=1S/C13H11ClN4O/c1-7-9-4-8(18-11-2-3-15-6-16-11)5-10(14)12(9)13(19)17-7/h2-7H,1H3,(H,17,19)(H,15,16,18)
InChIKeyDDYNEGJKWWULKJ-UHFFFAOYSA-N
XLogP2.68
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-chloro-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one (CID 129071340) is 7-chloro-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-chloro-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-chloro-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one is CC1NC(=O)c2c(Cl)cc(Nc3ccncn3)cc21.
What is the InChIKey of 7-chloro-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one?
The InChIKey is DDYNEGJKWWULKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c1-7-9-4-8(18-11-2-3-15-6-16-11)5-10(14)12(9)13(19)17-7/h2-7H,1H3,(H,17,19)(H,15,16,18).
What are the key properties of 7-chloro-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one?
7-chloro-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one has a molecular weight of 274.71 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 129071340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).