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

C12H16N2O3 — CID 80546554

IUPACethyl (E)-4-(4,6-dimethyl-2-oxopyrimidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1c(C)cc(C)nc1=O
InChIInChI=1S/C12H16N2O3/c1-4-17-11(15)6-5-7-14-10(3)8-9(2)13-12(14)16/h5-6,8H,4,7H2,1-3H3/b6-5+
InChIKeyGOYYTKQIBSOYSZ-AATRIKPKSA-N
MW236.27 g/mol
LogP0.98
Rot. Bonds4

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

ethyl (E)-4-(4,6-dimethyl-2-oxopyrimidin-1-yl)but-2-enoate (PubChem CID 80546554) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (E)-4-(4,6-dimethyl-2-oxopyrimidin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4,6-dimethyl-2-oxopyrimidin-1-yl)but-2-enoate
PubChem CID80546554
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl (E)-4-(4,6-dimethyl-2-oxopyrimidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1c(C)cc(C)nc1=O
InChIInChI=1S/C12H16N2O3/c1-4-17-11(15)6-5-7-14-10(3)8-9(2)13-12(14)16/h5-6,8H,4,7H2,1-3H3/b6-5+
InChIKeyGOYYTKQIBSOYSZ-AATRIKPKSA-N
XLogP0.98
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4,6-dimethyl-2-oxopyrimidin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(4,6-dimethyl-2-oxopyrimidin-1-yl)but-2-enoate (CID 80546554) is ethyl (E)-4-(4,6-dimethyl-2-oxopyrimidin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4,6-dimethyl-2-oxopyrimidin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(4,6-dimethyl-2-oxopyrimidin-1-yl)but-2-enoate is CCOC(=O)/C=C/Cn1c(C)cc(C)nc1=O.
What is the InChIKey of ethyl (E)-4-(4,6-dimethyl-2-oxopyrimidin-1-yl)but-2-enoate?
The InChIKey is GOYYTKQIBSOYSZ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-17-11(15)6-5-7-14-10(3)8-9(2)13-12(14)16/h5-6,8H,4,7H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-(4,6-dimethyl-2-oxopyrimidin-1-yl)but-2-enoate?
ethyl (E)-4-(4,6-dimethyl-2-oxopyrimidin-1-yl)but-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4,6-dimethyl-2-oxopyrimidin-1-yl)but-2-enoate is sourced from PubChem (CID 80546554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).