(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

C17H13Cl2N3O6 — CID 55479058

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESCn1c(COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc(=O)n(C)c1=O
InChIInChI=1S/C17H13Cl2N3O6/c1-20-8(3-13(23)21(2)17(20)27)7-28-14(24)6-22-15(25)9-4-11(18)12(19)5-10(9)16(22)26/h3-5H,6-7H2,1-2H3
InChIKeyYPYBPLFILMHUBY-UHFFFAOYSA-N
MW426.21 g/mol
LogP0.73
Rot. Bonds4

About (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 55479058) has the molecular formula C17H13Cl2N3O6 and a molecular weight of 426.21 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID55479058
Molecular FormulaC17H13Cl2N3O6
Molecular Weight426.21 g/mol
Exact Mass425.02
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESCn1c(COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc(=O)n(C)c1=O
InChIInChI=1S/C17H13Cl2N3O6/c1-20-8(3-13(23)21(2)17(20)27)7-28-14(24)6-22-15(25)9-4-11(18)12(19)5-10(9)16(22)26/h3-5H,6-7H2,1-2H3
InChIKeyYPYBPLFILMHUBY-UHFFFAOYSA-N
XLogP0.73
TPSA107.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.21
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(4-chlorophenoxy)acetate
CID 46675333
[2-(dimethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 8630702
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 8630705
2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 40698469
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 46675193
3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 78772330
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55479722
[2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 35776839
6-(iodomethyl)-1,3-dimethylpyrimidine-2,4-dione
CID 64788549
methyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate
CID 8849399
ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 35776823
(1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 55512414

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (CID 55479058) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is Cn1c(COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc(=O)n(C)c1=O.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is YPYBPLFILMHUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O6/c1-20-8(3-13(23)21(2)17(20)27)7-28-14(24)6-22-15(25)9-4-11(18)12(19)5-10(9)16(22)26/h3-5H,6-7H2,1-2H3.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 426.21 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 55479058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).