diethyl 2-[[4-[benzyl(methyl)amino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methylidene]propanedioate

C22H27N3O6 — CID 10812501

IUPACdiethyl 2-[[4-[benzyl(methyl)amino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c(N(C)Cc2ccccc2)n(C)c(=O)n(C)c1=O)C(=O)OCC
InChIInChI=1S/C22H27N3O6/c1-6-30-20(27)17(21(28)31-7-2)13-16-18(24(4)22(29)25(5)19(16)26)23(3)14-15-11-9-8-10-12-15/h8-13H,6-7,14H2,1-5H3
InChIKeySUWZVYRBZKJJSI-UHFFFAOYSA-N
MW429.47 g/mol
LogP1.23
Rot. Bonds8

About diethyl 2-[[4-[benzyl(methyl)amino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methylidene]propanedioate

diethyl 2-[[4-[benzyl(methyl)amino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methylidene]propanedioate (PubChem CID 10812501) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is diethyl 2-[[4-[benzyl(methyl)amino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[benzyl(methyl)amino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methylidene]propanedioate
PubChem CID10812501
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Namediethyl 2-[[4-[benzyl(methyl)amino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c(N(C)Cc2ccccc2)n(C)c(=O)n(C)c1=O)C(=O)OCC
InChIInChI=1S/C22H27N3O6/c1-6-30-20(27)17(21(28)31-7-2)13-16-18(24(4)22(29)25(5)19(16)26)23(3)14-15-11-9-8-10-12-15/h8-13H,6-7,14H2,1-5H3
InChIKeySUWZVYRBZKJJSI-UHFFFAOYSA-N
XLogP1.23
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[benzyl(methyl)amino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[4-[benzyl(methyl)amino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methylidene]propanedioate (CID 10812501) is diethyl 2-[[4-[benzyl(methyl)amino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[4-[benzyl(methyl)amino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[4-[benzyl(methyl)amino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methylidene]propanedioate is CCOC(=O)C(=Cc1c(N(C)Cc2ccccc2)n(C)c(=O)n(C)c1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[benzyl(methyl)amino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methylidene]propanedioate?
The InChIKey is SUWZVYRBZKJJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-6-30-20(27)17(21(28)31-7-2)13-16-18(24(4)22(29)25(5)19(16)26)23(3)14-15-11-9-8-10-12-15/h8-13H,6-7,14H2,1-5H3.
What are the key properties of diethyl 2-[[4-[benzyl(methyl)amino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methylidene]propanedioate?
diethyl 2-[[4-[benzyl(methyl)amino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methylidene]propanedioate has a molecular weight of 429.47 g/mol, XLogP of 1.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[benzyl(methyl)amino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]methylidene]propanedioate is sourced from PubChem (CID 10812501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).