ethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate

C13H18N2O3 — CID 83043436

IUPACethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)c1ccnc(C)n1
InChIInChI=1S/C13H18N2O3/c1-4-6-10(13(17)18-5-2)12(16)11-7-8-14-9(3)15-11/h7-8,10H,4-6H2,1-3H3
InChIKeyUBNUUJAXZPOBQG-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.95
Rot. Bonds6

About ethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate

ethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate (PubChem CID 83043436) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate
PubChem CID83043436
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)c1ccnc(C)n1
InChIInChI=1S/C13H18N2O3/c1-4-6-10(13(17)18-5-2)12(16)11-7-8-14-9(3)15-11/h7-8,10H,4-6H2,1-3H3
InChIKeyUBNUUJAXZPOBQG-UHFFFAOYSA-N
XLogP1.95
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate
CID 113329644
2-methyl-1-(2-methylpyrimidin-4-yl)propan-1-one
CID 23333319
1-(2-methylpyrimidin-4-yl)butan-1-one
CID 23333315
ethyl 2-(2-ethoxybenzoyl)pentanoate
CID 83043540
ethyl 2-(pyrazine-2-carbonyl)hexanoate
CID 21329208
ethyl (2-methylpyrimidin-4-yl)sulfanylformate
CID 174893044
ethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate
CID 69096646
2-(2-ethoxycarbonylpentanoyl)benzoic acid
CID 166524347
ethyl 2-(3,4-dimethoxybenzoyl)pentanoate
CID 83038880
2-bromo-1-(2-methylpyrimidin-4-yl)ethanone
CID 130867076
ethyl (3R)-3-amino-3-(2-methylpyrimidin-4-yl)propanoate
CID 115527131
ethyl 2-(2-pyridin-4-ylacetyl)pentanoate
CID 83048780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate?
The IUPAC name of ethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate (CID 83043436) is ethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate.
What is the SMILES notation for ethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate?
The canonical SMILES for ethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate is CCCC(C(=O)OCC)C(=O)c1ccnc(C)n1.
What is the InChIKey of ethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate?
The InChIKey is UBNUUJAXZPOBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-6-10(13(17)18-5-2)12(16)11-7-8-14-9(3)15-11/h7-8,10H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate?
ethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate has a molecular weight of 250.30 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate is sourced from PubChem (CID 83043436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).