(4-chloro-6-methylpyrimidin-5-yl) propanoate

C8H9ClN2O2 — CID 19044671

IUPAC(4-chloro-6-methylpyrimidin-5-yl) propanoate
SMILESCCC(=O)Oc1c(C)ncnc1Cl
InChIInChI=1S/C8H9ClN2O2/c1-3-6(12)13-7-5(2)10-4-11-8(7)9/h4H,3H2,1-2H3
InChIKeyGMTOSUYMEDOQAH-UHFFFAOYSA-N
MW200.62 g/mol
LogP1.75
Rot. Bonds2

About (4-chloro-6-methylpyrimidin-5-yl) propanoate

(4-chloro-6-methylpyrimidin-5-yl) propanoate (PubChem CID 19044671) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.62 g/mol. Its IUPAC name is (4-chloro-6-methylpyrimidin-5-yl) propanoate.

Molecular Properties

Compound Name(4-chloro-6-methylpyrimidin-5-yl) propanoate
PubChem CID19044671
Molecular FormulaC8H9ClN2O2
Molecular Weight200.62 g/mol
Exact Mass200.04
IUPAC Name(4-chloro-6-methylpyrimidin-5-yl) propanoate
SMILESCCC(=O)Oc1c(C)ncnc1Cl
InChIInChI=1S/C8H9ClN2O2/c1-3-6(12)13-7-5(2)10-4-11-8(7)9/h4H,3H2,1-2H3
InChIKeyGMTOSUYMEDOQAH-UHFFFAOYSA-N
XLogP1.75
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-6-methylpyrimidin-5-yl) propanoate?
The IUPAC name of (4-chloro-6-methylpyrimidin-5-yl) propanoate (CID 19044671) is (4-chloro-6-methylpyrimidin-5-yl) propanoate.
What is the SMILES notation for (4-chloro-6-methylpyrimidin-5-yl) propanoate?
The canonical SMILES for (4-chloro-6-methylpyrimidin-5-yl) propanoate is CCC(=O)Oc1c(C)ncnc1Cl.
What is the InChIKey of (4-chloro-6-methylpyrimidin-5-yl) propanoate?
The InChIKey is GMTOSUYMEDOQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c1-3-6(12)13-7-5(2)10-4-11-8(7)9/h4H,3H2,1-2H3.
What are the key properties of (4-chloro-6-methylpyrimidin-5-yl) propanoate?
(4-chloro-6-methylpyrimidin-5-yl) propanoate has a molecular weight of 200.62 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-6-methylpyrimidin-5-yl) propanoate is sourced from PubChem (CID 19044671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).