methyl 2-ethyl-4-(2-oxopyrimidin-1-yl)but-2-enoate

C11H14N2O3 — CID 77101490

IUPACmethyl 2-ethyl-4-(2-oxopyrimidin-1-yl)but-2-enoate
SMILESCCC(=CCn1cccnc1=O)C(=O)OC
InChIInChI=1S/C11H14N2O3/c1-3-9(10(14)16-2)5-8-13-7-4-6-12-11(13)15/h4-7H,3,8H2,1-2H3
InChIKeyJCQPIUPPGJNPKP-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.75
Rot. Bonds4

About methyl 2-ethyl-4-(2-oxopyrimidin-1-yl)but-2-enoate

methyl 2-ethyl-4-(2-oxopyrimidin-1-yl)but-2-enoate (PubChem CID 77101490) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 2-ethyl-4-(2-oxopyrimidin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(2-oxopyrimidin-1-yl)but-2-enoate
PubChem CID77101490
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Namemethyl 2-ethyl-4-(2-oxopyrimidin-1-yl)but-2-enoate
SMILESCCC(=CCn1cccnc1=O)C(=O)OC
InChIInChI=1S/C11H14N2O3/c1-3-9(10(14)16-2)5-8-13-7-4-6-12-11(13)15/h4-7H,3,8H2,1-2H3
InChIKeyJCQPIUPPGJNPKP-UHFFFAOYSA-N
XLogP0.75
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.75
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 methyl 2-ethyl-4-(2-oxopyrimidin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(2-oxopyrimidin-1-yl)but-2-enoate (CID 77101490) is methyl 2-ethyl-4-(2-oxopyrimidin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(2-oxopyrimidin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(2-oxopyrimidin-1-yl)but-2-enoate is CCC(=CCn1cccnc1=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(2-oxopyrimidin-1-yl)but-2-enoate?
The InChIKey is JCQPIUPPGJNPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-3-9(10(14)16-2)5-8-13-7-4-6-12-11(13)15/h4-7H,3,8H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-(2-oxopyrimidin-1-yl)but-2-enoate?
methyl 2-ethyl-4-(2-oxopyrimidin-1-yl)but-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(2-oxopyrimidin-1-yl)but-2-enoate is sourced from PubChem (CID 77101490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).