2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate

C12H14N2O4 — CID 170122777

IUPAC2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate
SMILESCc1cc(C)n(CCOC(=O)/C=C/C=O)c(=O)n1
InChIInChI=1S/C12H14N2O4/c1-9-8-10(2)14(12(17)13-9)5-7-18-11(16)4-3-6-15/h3-4,6,8H,5,7H2,1-2H3/b4-3+
InChIKeyRMUJKWALXGJAMJ-ONEGZZNKSA-N
MW250.25 g/mol
LogP0.16
Rot. Bonds5

About 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate

2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate (PubChem CID 170122777) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate
PubChem CID170122777
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate
SMILESCc1cc(C)n(CCOC(=O)/C=C/C=O)c(=O)n1
InChIInChI=1S/C12H14N2O4/c1-9-8-10(2)14(12(17)13-9)5-7-18-11(16)4-3-6-15/h3-4,6,8H,5,7H2,1-2H3/b4-3+
InChIKeyRMUJKWALXGJAMJ-ONEGZZNKSA-N
XLogP0.16
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate?
The IUPAC name of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate (CID 170122777) is 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate.
What is the SMILES notation for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate?
The canonical SMILES for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate is Cc1cc(C)n(CCOC(=O)/C=C/C=O)c(=O)n1.
What is the InChIKey of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate?
The InChIKey is RMUJKWALXGJAMJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-9-8-10(2)14(12(17)13-9)5-7-18-11(16)4-3-6-15/h3-4,6,8H,5,7H2,1-2H3/b4-3+.
What are the key properties of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate?
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate has a molecular weight of 250.25 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate is sourced from PubChem (CID 170122777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).