methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate

C13H18N2O3 — CID 77101488

IUPACmethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCn1c(C)cc(C)nc1=O)C(=O)OC
InChIInChI=1S/C13H18N2O3/c1-5-11(12(16)18-4)6-7-15-10(3)8-9(2)14-13(15)17/h6,8H,5,7H2,1-4H3
InChIKeyOTDGFGROZLCNGR-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.37
Rot. Bonds4

About methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate

methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate (PubChem CID 77101488) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate
PubChem CID77101488
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCn1c(C)cc(C)nc1=O)C(=O)OC
InChIInChI=1S/C13H18N2O3/c1-5-11(12(16)18-4)6-7-15-10(3)8-9(2)14-13(15)17/h6,8H,5,7H2,1-4H3
InChIKeyOTDGFGROZLCNGR-UHFFFAOYSA-N
XLogP1.37
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate (CID 77101488) is methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate is CCC(=CCn1c(C)cc(C)nc1=O)C(=O)OC.
What is the InChIKey of methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate?
The InChIKey is OTDGFGROZLCNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-5-11(12(16)18-4)6-7-15-10(3)8-9(2)14-13(15)17/h6,8H,5,7H2,1-4H3.
What are the key properties of methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate?
methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate has a molecular weight of 250.30 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoate is sourced from PubChem (CID 77101488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).