2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide

C20H18N4O3 — CID 46528559

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)Nc1cnc(-c2ccccc2)nc1
InChIInChI=1S/C20H18N4O3/c25-17(12-24-19(26)15-8-4-5-9-16(15)20(24)27)23-14-10-21-18(22-11-14)13-6-2-1-3-7-13/h1-7,10-11,15-16H,8-9,12H2,(H,23,25)
InChIKeyAIRMBYXULKNBPB-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.03
Rot. Bonds4

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide (PubChem CID 46528559) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide
PubChem CID46528559
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)Nc1cnc(-c2ccccc2)nc1
InChIInChI=1S/C20H18N4O3/c25-17(12-24-19(26)15-8-4-5-9-16(15)20(24)27)23-14-10-21-18(22-11-14)13-6-2-1-3-7-13/h1-7,10-11,15-16H,8-9,12H2,(H,23,25)
InChIKeyAIRMBYXULKNBPB-UHFFFAOYSA-N
XLogP2.03
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134009215
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide
CID 7831659
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenyldiazenylphenyl)acetamide
CID 7952694
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide
CID 7926043
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 7952336
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 7699408
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)acetamide
CID 7952292
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide
CID 7952314
methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate
CID 51531165
2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylpyrimidin-5-yl)acetamide
CID 46528508

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide (CID 46528559) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide is O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1cnc(-c2ccccc2)nc1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide?
The InChIKey is AIRMBYXULKNBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-17(12-24-19(26)15-8-4-5-9-16(15)20(24)27)23-14-10-21-18(22-11-14)13-6-2-1-3-7-13/h1-7,10-11,15-16H,8-9,12H2,(H,23,25).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide has a molecular weight of 362.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide is sourced from PubChem (CID 46528559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).