4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one

C14H16N4O — CID 136979446

IUPAC4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(N2Cc3ccc(N)cc3C2)cc(=O)[nH]1
InChIInChI=1S/C14H16N4O/c1-2-12-16-13(6-14(19)17-12)18-7-9-3-4-11(15)5-10(9)8-18/h3-6H,2,7-8,15H2,1H3,(H,16,17,19)
InChIKeyYAHOWCIFXQCFOE-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.43
Rot. Bonds2

About 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one

4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one (PubChem CID 136979446) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one
PubChem CID136979446
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(N2Cc3ccc(N)cc3C2)cc(=O)[nH]1
InChIInChI=1S/C14H16N4O/c1-2-12-16-13(6-14(19)17-12)18-7-9-3-4-11(15)5-10(9)8-18/h3-6H,2,7-8,15H2,1H3,(H,16,17,19)
InChIKeyYAHOWCIFXQCFOE-UHFFFAOYSA-N
XLogP1.43
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one (CID 136979446) is 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one is CCc1nc(N2Cc3ccc(N)cc3C2)cc(=O)[nH]1.
What is the InChIKey of 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is YAHOWCIFXQCFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-2-12-16-13(6-14(19)17-12)18-7-9-3-4-11(15)5-10(9)8-18/h3-6H,2,7-8,15H2,1H3,(H,16,17,19).
What are the key properties of 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one?
4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 256.31 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136979446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).