2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-2-enoate

C13H18N2O2 — CID 90894724

IUPAC2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-2-enoate
SMILESCCC(C)(C)OC(=O)C=Cc1ncc(C)cn1
InChIInChI=1S/C13H18N2O2/c1-5-13(3,4)17-12(16)7-6-11-14-8-10(2)9-15-11/h6-9H,5H2,1-4H3
InChIKeyFUMOFOABMMAQIT-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.53
Rot. Bonds4

About 2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-2-enoate

2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-2-enoate (PubChem CID 90894724) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-2-enoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-2-enoate
PubChem CID90894724
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-2-enoate
SMILESCCC(C)(C)OC(=O)C=Cc1ncc(C)cn1
InChIInChI=1S/C13H18N2O2/c1-5-13(3,4)17-12(16)7-6-11-14-8-10(2)9-15-11/h6-9H,5H2,1-4H3
InChIKeyFUMOFOABMMAQIT-UHFFFAOYSA-N
XLogP2.53
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-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 2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-2-enoate?
The IUPAC name of 2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-2-enoate (CID 90894724) is 2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-2-enoate.
What is the SMILES notation for 2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-2-enoate?
The canonical SMILES for 2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-2-enoate is CCC(C)(C)OC(=O)C=Cc1ncc(C)cn1.
What is the InChIKey of 2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-2-enoate?
The InChIKey is FUMOFOABMMAQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-5-13(3,4)17-12(16)7-6-11-14-8-10(2)9-15-11/h6-9H,5H2,1-4H3.
What are the key properties of 2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-2-enoate?
2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-2-enoate has a molecular weight of 234.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3-(5-methylpyrimidin-2-yl)prop-2-enoate is sourced from PubChem (CID 90894724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).