3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one

C14H14N4O — CID 129071521

IUPAC3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one
SMILESCC1(C)NC(=O)c2ccc(Nc3ccncn3)cc21
InChIInChI=1S/C14H14N4O/c1-14(2)11-7-9(3-4-10(11)13(19)18-14)17-12-5-6-15-8-16-12/h3-8H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyPXYXJSKWHPGJFP-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.20
Rot. Bonds2

About 3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one

3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one (PubChem CID 129071521) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one.

Molecular Properties

Compound Name3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one
PubChem CID129071521
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one
SMILESCC1(C)NC(=O)c2ccc(Nc3ccncn3)cc21
InChIInChI=1S/C14H14N4O/c1-14(2)11-7-9(3-4-10(11)13(19)18-14)17-12-5-6-15-8-16-12/h3-8H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyPXYXJSKWHPGJFP-UHFFFAOYSA-N
XLogP2.20
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one?
The IUPAC name of 3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one (CID 129071521) is 3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one.
What is the SMILES notation for 3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one?
The canonical SMILES for 3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one is CC1(C)NC(=O)c2ccc(Nc3ccncn3)cc21.
What is the InChIKey of 3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one?
The InChIKey is PXYXJSKWHPGJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-14(2)11-7-9(3-4-10(11)13(19)18-14)17-12-5-6-15-8-16-12/h3-8H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one?
3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one has a molecular weight of 254.29 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one is sourced from PubChem (CID 129071521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).