3-(5-chloropyrimidin-2-yl)propanoate

C7H6ClN2O2- — CID 131736713

IUPAC3-(5-chloropyrimidin-2-yl)propanoate
SMILESO=C([O-])CCc1ncc(Cl)cn1
InChIInChI=1S/C7H7ClN2O2/c8-5-3-9-6(10-4-5)1-2-7(11)12/h3-4H,1-2H2,(H,11,12)/p-1
InChIKeyOSHZVRJNRNUUQY-UHFFFAOYSA-M
MW185.59 g/mol
LogP-0.19
Rot. Bonds3

About 3-(5-chloropyrimidin-2-yl)propanoate

3-(5-chloropyrimidin-2-yl)propanoate (PubChem CID 131736713) has the molecular formula C7H6ClN2O2- and a molecular weight of 185.59 g/mol. Its IUPAC name is 3-(5-chloropyrimidin-2-yl)propanoate.

Molecular Properties

Compound Name3-(5-chloropyrimidin-2-yl)propanoate
PubChem CID131736713
Molecular FormulaC7H6ClN2O2-
Molecular Weight185.59 g/mol
Exact Mass185.01
IUPAC Name3-(5-chloropyrimidin-2-yl)propanoate
SMILESO=C([O-])CCc1ncc(Cl)cn1
InChIInChI=1S/C7H7ClN2O2/c8-5-3-9-6(10-4-5)1-2-7(11)12/h3-4H,1-2H2,(H,11,12)/p-1
InChIKeyOSHZVRJNRNUUQY-UHFFFAOYSA-M
XLogP-0.19
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.59
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-(5-chloropyrimidin-2-yl)decanoic acid
CID 150177682
sodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate
CID 142353818
3-(3-chlorophenyl)propanoate
CID 6946708
(5-chloropyrimidin-2-yl)methanethiol
CID 123681158
3-[5-(carboxymethyl)pyrimidin-2-yl]propanoic acid
CID 14056318
sodium 2-(5-bromopyrimidin-2-yl)acetate
CID 127264214
1-(5-chloro-2-pyridinyl)butane-1,2-dione
CID 177314463
5-(4-chlorophenoxy)pentanoate
CID 7037411
dicopper;bis(3,5-dichloropyridin-2-amine);tetraacetate
CID 139081158
4-(4-chlorophenyl)sulfanylbutanoate
CID 2307143
1-(5-fluoropyrimidin-2-yl)-4-methylpentan-3-one
CID 170610136
tert-butyl 3-(5-tert-butylpyrimidin-2-yl)propanoate
CID 158312232

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropyrimidin-2-yl)propanoate?
The IUPAC name of 3-(5-chloropyrimidin-2-yl)propanoate (CID 131736713) is 3-(5-chloropyrimidin-2-yl)propanoate.
What is the SMILES notation for 3-(5-chloropyrimidin-2-yl)propanoate?
The canonical SMILES for 3-(5-chloropyrimidin-2-yl)propanoate is O=C([O-])CCc1ncc(Cl)cn1.
What is the InChIKey of 3-(5-chloropyrimidin-2-yl)propanoate?
The InChIKey is OSHZVRJNRNUUQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7ClN2O2/c8-5-3-9-6(10-4-5)1-2-7(11)12/h3-4H,1-2H2,(H,11,12)/p-1.
What are the key properties of 3-(5-chloropyrimidin-2-yl)propanoate?
3-(5-chloropyrimidin-2-yl)propanoate has a molecular weight of 185.59 g/mol, XLogP of -0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloropyrimidin-2-yl)propanoate is sourced from PubChem (CID 131736713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).