dimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate

C10H11ClN2O4 — CID 86642125

IUPACdimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc(Cl)nc(C)n1
InChIInChI=1S/C10H11ClN2O4/c1-5-12-6(4-7(11)13-5)8(9(14)16-2)10(15)17-3/h4,8H,1-3H3
InChIKeyDRBSADSFWHRUGT-UHFFFAOYSA-N
MW258.66 g/mol
LogP0.87
Rot. Bonds3

About dimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate

dimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate (PubChem CID 86642125) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is dimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate
PubChem CID86642125
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Namedimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc(Cl)nc(C)n1
InChIInChI=1S/C10H11ClN2O4/c1-5-12-6(4-7(11)13-5)8(9(14)16-2)10(15)17-3/h4,8H,1-3H3
InChIKeyDRBSADSFWHRUGT-UHFFFAOYSA-N
XLogP0.87
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate 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 dimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate?
The IUPAC name of dimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate (CID 86642125) is dimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate?
The canonical SMILES for dimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate is COC(=O)C(C(=O)OC)c1cc(Cl)nc(C)n1.
What is the InChIKey of dimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate?
The InChIKey is DRBSADSFWHRUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-5-12-6(4-7(11)13-5)8(9(14)16-2)10(15)17-3/h4,8H,1-3H3.
What are the key properties of dimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate?
dimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate has a molecular weight of 258.66 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(6-chloro-2-methylpyrimidin-4-yl)propanedioate is sourced from PubChem (CID 86642125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).