2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid

C11H13ClN2O4 — CID 112751497

IUPAC2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1ccnc(Cl)n1)C(=O)O
InChIInChI=1S/C11H13ClN2O4/c1-3-18-9(17)11(2,8(15)16)6-7-4-5-13-10(12)14-7/h4-5H,3,6H2,1-2H3,(H,15,16)
InChIKeyBXIBLWDHJXUIDM-UHFFFAOYSA-N
MW272.69 g/mol
LogP1.33
Rot. Bonds5

About 2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid

2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid (PubChem CID 112751497) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
PubChem CID112751497
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1ccnc(Cl)n1)C(=O)O
InChIInChI=1S/C11H13ClN2O4/c1-3-18-9(17)11(2,8(15)16)6-7-4-5-13-10(12)14-7/h4-5H,3,6H2,1-2H3,(H,15,16)
InChIKeyBXIBLWDHJXUIDM-UHFFFAOYSA-N
XLogP1.33
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-chloropyrimidin-4-yl)-2-methylpropanoate
CID 88573880
3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid
CID 103973764
(2-chloropyrimidin-4-yl)methylcarbamic acid
CID 118959185
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 113360386
(2-chloropyrimidin-4-yl)methyl acetate
CID 121394527
ethyl 4-tert-butylpyrimidine-2-carboxylate
CID 71290698
ethyl 2-[(2-chloropyrimidin-4-yl)amino]acetate
CID 62342073
2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid
CID 113360372
3-ethoxy-2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid
CID 103973905
diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate
CID 103972592
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid (CID 112751497) is 2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid is CCOC(=O)C(C)(Cc1ccnc(Cl)n1)C(=O)O.
What is the InChIKey of 2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is BXIBLWDHJXUIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-3-18-9(17)11(2,8(15)16)6-7-4-5-13-10(12)14-7/h4-5H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid?
2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 272.69 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 112751497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).