(4-chloropyrimidin-5-yl) acetate

C6H5ClN2O2 — CID 87174984

IUPAC(4-chloropyrimidin-5-yl) acetate
SMILESCC(=O)Oc1cncnc1Cl
InChIInChI=1S/C6H5ClN2O2/c1-4(10)11-5-2-8-3-9-6(5)7/h2-3H,1H3
InChIKeyNRLNBNWWZVQIKV-UHFFFAOYSA-N
MW172.57 g/mol
LogP1.06
Rot. Bonds1

About (4-chloropyrimidin-5-yl) acetate

(4-chloropyrimidin-5-yl) acetate (PubChem CID 87174984) has the molecular formula C6H5ClN2O2 and a molecular weight of 172.57 g/mol. Its IUPAC name is (4-chloropyrimidin-5-yl) acetate.

Molecular Properties

Compound Name(4-chloropyrimidin-5-yl) acetate
PubChem CID87174984
Molecular FormulaC6H5ClN2O2
Molecular Weight172.57 g/mol
Exact Mass172.00
IUPAC Name(4-chloropyrimidin-5-yl) acetate
SMILESCC(=O)Oc1cncnc1Cl
InChIInChI=1S/C6H5ClN2O2/c1-4(10)11-5-2-8-3-9-6(5)7/h2-3H,1H3
InChIKeyNRLNBNWWZVQIKV-UHFFFAOYSA-N
XLogP1.06
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.57
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloropyrimidin-5-yl) acetate?
The IUPAC name of (4-chloropyrimidin-5-yl) acetate (CID 87174984) is (4-chloropyrimidin-5-yl) acetate.
What is the SMILES notation for (4-chloropyrimidin-5-yl) acetate?
The canonical SMILES for (4-chloropyrimidin-5-yl) acetate is CC(=O)Oc1cncnc1Cl.
What is the InChIKey of (4-chloropyrimidin-5-yl) acetate?
The InChIKey is NRLNBNWWZVQIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O2/c1-4(10)11-5-2-8-3-9-6(5)7/h2-3H,1H3.
What are the key properties of (4-chloropyrimidin-5-yl) acetate?
(4-chloropyrimidin-5-yl) acetate has a molecular weight of 172.57 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloropyrimidin-5-yl) acetate is sourced from PubChem (CID 87174984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).