methyl 3-(4-chloro-6-cyclopropyl-2-methylpyrimidin-5-yl)-3-oxopropanoate

C12H13ClN2O3 — CID 82667326

IUPACmethyl 3-(4-chloro-6-cyclopropyl-2-methylpyrimidin-5-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1c(Cl)nc(C)nc1C1CC1
InChIInChI=1S/C12H13ClN2O3/c1-6-14-11(7-3-4-7)10(12(13)15-6)8(16)5-9(17)18-2/h7H,3-5H2,1-2H3
InChIKeyDLJFEHQGGCAJIT-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.06
Rot. Bonds4

About methyl 3-(4-chloro-6-cyclopropyl-2-methylpyrimidin-5-yl)-3-oxopropanoate

methyl 3-(4-chloro-6-cyclopropyl-2-methylpyrimidin-5-yl)-3-oxopropanoate (PubChem CID 82667326) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is methyl 3-(4-chloro-6-cyclopropyl-2-methylpyrimidin-5-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-6-cyclopropyl-2-methylpyrimidin-5-yl)-3-oxopropanoate
PubChem CID82667326
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Namemethyl 3-(4-chloro-6-cyclopropyl-2-methylpyrimidin-5-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1c(Cl)nc(C)nc1C1CC1
InChIInChI=1S/C12H13ClN2O3/c1-6-14-11(7-3-4-7)10(12(13)15-6)8(16)5-9(17)18-2/h7H,3-5H2,1-2H3
InChIKeyDLJFEHQGGCAJIT-UHFFFAOYSA-N
XLogP2.06
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-6-cyclopropyl-2-methylpyrimidin-5-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-chloro-6-cyclopropyl-2-methylpyrimidin-5-yl)-3-oxopropanoate (CID 82667326) is methyl 3-(4-chloro-6-cyclopropyl-2-methylpyrimidin-5-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-chloro-6-cyclopropyl-2-methylpyrimidin-5-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-chloro-6-cyclopropyl-2-methylpyrimidin-5-yl)-3-oxopropanoate is COC(=O)CC(=O)c1c(Cl)nc(C)nc1C1CC1.
What is the InChIKey of methyl 3-(4-chloro-6-cyclopropyl-2-methylpyrimidin-5-yl)-3-oxopropanoate?
The InChIKey is DLJFEHQGGCAJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-6-14-11(7-3-4-7)10(12(13)15-6)8(16)5-9(17)18-2/h7H,3-5H2,1-2H3.
What are the key properties of methyl 3-(4-chloro-6-cyclopropyl-2-methylpyrimidin-5-yl)-3-oxopropanoate?
methyl 3-(4-chloro-6-cyclopropyl-2-methylpyrimidin-5-yl)-3-oxopropanoate has a molecular weight of 268.70 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-6-cyclopropyl-2-methylpyrimidin-5-yl)-3-oxopropanoate is sourced from PubChem (CID 82667326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).