2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione

C22H16N4O4 — CID 178058957

IUPAC2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione
SMILESC#CCn1c(C)c(N2C(=O)c3ccccc3C2=O)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C22H16N4O4/c1-4-9-24-14(3)18(26-19(27)16-7-5-6-8-17(16)20(26)28)21(29)25(22(24)30)15-10-13(2)11-23-12-15/h1,5-8,10-12H,9H2,2-3H3
InChIKeyFEUUBLJSPIANRI-UHFFFAOYSA-N
MW400.39 g/mol
LogP1.44
Rot. Bonds3

About 2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione

2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione (PubChem CID 178058957) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione
PubChem CID178058957
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione
SMILESC#CCn1c(C)c(N2C(=O)c3ccccc3C2=O)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C22H16N4O4/c1-4-9-24-14(3)18(26-19(27)16-7-5-6-8-17(16)20(26)28)21(29)25(22(24)30)15-10-13(2)11-23-12-15/h1,5-8,10-12H,9H2,2-3H3
InChIKeyFEUUBLJSPIANRI-UHFFFAOYSA-N
XLogP1.44
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chloro-5-fluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059259
2-[5-indazol-2-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 178058982
6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058902
6-(azetidin-1-ylmethyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059126
1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione
CID 178059188
5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione
CID 178059134
2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 178058827
2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510492
2-(5-methyl-3-pyridinyl)isoindole-1,3-dithione
CID 150089442
2-[5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]-2-methylpropanenitrile
CID 178059060
2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione
CID 178059028
3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772529

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione (CID 178058957) is 2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione is C#CCn1c(C)c(N2C(=O)c3ccccc3C2=O)c(=O)n(-c2cncc(C)c2)c1=O.
What is the InChIKey of 2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione?
The InChIKey is FEUUBLJSPIANRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c1-4-9-24-14(3)18(26-19(27)16-7-5-6-8-17(16)20(26)28)21(29)25(22(24)30)15-10-13(2)11-23-12-15/h1,5-8,10-12H,9H2,2-3H3.
What are the key properties of 2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione?
2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione has a molecular weight of 400.39 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 178058957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).