(4-chloro-2-methylpyrimidin-5-yl) butanoate

C9H11ClN2O2 — CID 22079276

IUPAC(4-chloro-2-methylpyrimidin-5-yl) butanoate
SMILESCCCC(=O)Oc1cnc(C)nc1Cl
InChIInChI=1S/C9H11ClN2O2/c1-3-4-8(13)14-7-5-11-6(2)12-9(7)10/h5H,3-4H2,1-2H3
InChIKeyIUBBVLVDCCPEKV-UHFFFAOYSA-N
MW214.65 g/mol
LogP2.14
Rot. Bonds3

About (4-chloro-2-methylpyrimidin-5-yl) butanoate

(4-chloro-2-methylpyrimidin-5-yl) butanoate (PubChem CID 22079276) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is (4-chloro-2-methylpyrimidin-5-yl) butanoate.

Molecular Properties

Compound Name(4-chloro-2-methylpyrimidin-5-yl) butanoate
PubChem CID22079276
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name(4-chloro-2-methylpyrimidin-5-yl) butanoate
SMILESCCCC(=O)Oc1cnc(C)nc1Cl
InChIInChI=1S/C9H11ClN2O2/c1-3-4-8(13)14-7-5-11-6(2)12-9(7)10/h5H,3-4H2,1-2H3
InChIKeyIUBBVLVDCCPEKV-UHFFFAOYSA-N
XLogP2.14
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylpyrimidin-5-yl) butanoate?
The IUPAC name of (4-chloro-2-methylpyrimidin-5-yl) butanoate (CID 22079276) is (4-chloro-2-methylpyrimidin-5-yl) butanoate.
What is the SMILES notation for (4-chloro-2-methylpyrimidin-5-yl) butanoate?
The canonical SMILES for (4-chloro-2-methylpyrimidin-5-yl) butanoate is CCCC(=O)Oc1cnc(C)nc1Cl.
What is the InChIKey of (4-chloro-2-methylpyrimidin-5-yl) butanoate?
The InChIKey is IUBBVLVDCCPEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-3-4-8(13)14-7-5-11-6(2)12-9(7)10/h5H,3-4H2,1-2H3.
What are the key properties of (4-chloro-2-methylpyrimidin-5-yl) butanoate?
(4-chloro-2-methylpyrimidin-5-yl) butanoate has a molecular weight of 214.65 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylpyrimidin-5-yl) butanoate is sourced from PubChem (CID 22079276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).