N-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

C16H20N4O3 — CID 2931977

IUPACN-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESCc1cc(C)nc(NC(=O)CN2C(=O)C3CCCCC3C2=O)n1
InChIInChI=1S/C16H20N4O3/c1-9-7-10(2)18-16(17-9)19-13(21)8-20-14(22)11-5-3-4-6-12(11)15(20)23/h7,11-12H,3-6,8H2,1-2H3,(H,17,18,19,21)
InChIKeyYVWZLYYUUGNFSX-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.21
Rot. Bonds3

About N-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

N-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (PubChem CID 2931977) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
PubChem CID2931977
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESCc1cc(C)nc(NC(=O)CN2C(=O)C3CCCCC3C2=O)n1
InChIInChI=1S/C16H20N4O3/c1-9-7-10(2)18-16(17-9)19-13(21)8-20-14(22)11-5-3-4-6-12(11)15(20)23/h7,11-12H,3-6,8H2,1-2H3,(H,17,18,19,21)
InChIKeyYVWZLYYUUGNFSX-UHFFFAOYSA-N
XLogP1.21
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (CID 2931977) is N-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is Cc1cc(C)nc(NC(=O)CN2C(=O)C3CCCCC3C2=O)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The InChIKey is YVWZLYYUUGNFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-9-7-10(2)18-16(17-9)19-13(21)8-20-14(22)11-5-3-4-6-12(11)15(20)23/h7,11-12H,3-6,8H2,1-2H3,(H,17,18,19,21).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
N-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide has a molecular weight of 316.36 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 2931977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).