ethyl 4-chloropyrimidine-5-carboxylate

C7H7ClN2O2 — CID 12684326

IUPACethyl 4-chloropyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1Cl
InChIInChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-3-9-4-10-6(5)8/h3-4H,2H2,1H3
InChIKeyAZJAMMCCAZZXIK-UHFFFAOYSA-N
MW186.60 g/mol
LogP1.31
Rot. Bonds2

About ethyl 4-chloropyrimidine-5-carboxylate

ethyl 4-chloropyrimidine-5-carboxylate (PubChem CID 12684326) has the molecular formula C7H7ClN2O2 and a molecular weight of 186.60 g/mol. Its IUPAC name is ethyl 4-chloropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloropyrimidine-5-carboxylate
PubChem CID12684326
Molecular FormulaC7H7ClN2O2
Molecular Weight186.60 g/mol
Exact Mass186.02
IUPAC Nameethyl 4-chloropyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1Cl
InChIInChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-3-9-4-10-6(5)8/h3-4H,2H2,1H3
InChIKeyAZJAMMCCAZZXIK-UHFFFAOYSA-N
XLogP1.31
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.60
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloropyrimidine-5-carboxylate (CID 12684326) is ethyl 4-chloropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloropyrimidine-5-carboxylate is CCOC(=O)c1cncnc1Cl.
What is the InChIKey of ethyl 4-chloropyrimidine-5-carboxylate?
The InChIKey is AZJAMMCCAZZXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-3-9-4-10-6(5)8/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-chloropyrimidine-5-carboxylate?
ethyl 4-chloropyrimidine-5-carboxylate has a molecular weight of 186.60 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloropyrimidine-5-carboxylate is sourced from PubChem (CID 12684326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).