ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate

C13H18N2O3 — CID 113329644

IUPACethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate
SMILESCCOC(=O)C(C(=O)c1ccnc(C)n1)C(C)C
InChIInChI=1S/C13H18N2O3/c1-5-18-13(17)11(8(2)3)12(16)10-6-7-14-9(4)15-10/h6-8,11H,5H2,1-4H3
InChIKeyBKKULOPKAVRSJJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.80
Rot. Bonds5

About ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate

ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate (PubChem CID 113329644) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate
PubChem CID113329644
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate
SMILESCCOC(=O)C(C(=O)c1ccnc(C)n1)C(C)C
InChIInChI=1S/C13H18N2O3/c1-5-18-13(17)11(8(2)3)12(16)10-6-7-14-9(4)15-10/h6-8,11H,5H2,1-4H3
InChIKeyBKKULOPKAVRSJJ-UHFFFAOYSA-N
XLogP1.80
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate
CID 83043436
2-methyl-1-(2-methylpyrimidin-4-yl)propan-1-one
CID 23333319
1-(2-methylpyrimidin-4-yl)butan-1-one
CID 23333315
ethyl (2-methylpyrimidin-4-yl)sulfanylformate
CID 174893044
ethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate
CID 69096646
N,2-dimethyl-N-[(2R)-4-methylpentan-2-yl]pyrimidine-4-carboxamide
CID 97313105
2-bromo-1-(2-methylpyrimidin-4-yl)ethanone
CID 130867076
ethyl (3R)-3-amino-3-(2-methylpyrimidin-4-yl)propanoate
CID 115527131
N'-ethyl-2-methylpyrimidine-4-carboximidamide
CID 115531332
ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate
CID 106849443
ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate
CID 62388777
2,2-dimethyl-1-(2-methylpyrimidin-4-yl)propan-1-one
CID 115529797

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate (CID 113329644) is ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate is CCOC(=O)C(C(=O)c1ccnc(C)n1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate?
The InChIKey is BKKULOPKAVRSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-5-18-13(17)11(8(2)3)12(16)10-6-7-14-9(4)15-10/h6-8,11H,5H2,1-4H3.
What are the key properties of ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate?
ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate has a molecular weight of 250.30 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate is sourced from PubChem (CID 113329644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).