methyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate

C14H13ClN2O2 — CID 117225425

IUPACmethyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate
SMILESCOC(=O)CCc1cnc(-c2ccccc2)nc1Cl
InChIInChI=1S/C14H13ClN2O2/c1-19-12(18)8-7-11-9-16-14(17-13(11)15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyZCJCFXWHTKHYRB-UHFFFAOYSA-N
MW276.72 g/mol
LogP2.90
Rot. Bonds4

About methyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate

methyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate (PubChem CID 117225425) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is methyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate
PubChem CID117225425
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Namemethyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate
SMILESCOC(=O)CCc1cnc(-c2ccccc2)nc1Cl
InChIInChI=1S/C14H13ClN2O2/c1-19-12(18)8-7-11-9-16-14(17-13(11)15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyZCJCFXWHTKHYRB-UHFFFAOYSA-N
XLogP2.90
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate?
The IUPAC name of methyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate (CID 117225425) is methyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate.
What is the SMILES notation for methyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate?
The canonical SMILES for methyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate is COC(=O)CCc1cnc(-c2ccccc2)nc1Cl.
What is the InChIKey of methyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate?
The InChIKey is ZCJCFXWHTKHYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-19-12(18)8-7-11-9-16-14(17-13(11)15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of methyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate?
methyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate has a molecular weight of 276.72 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 117225425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).