ethyl 5-chloropyrimidine-4-carboxylate

C7H7ClN2O2 — CID 21329182

IUPACethyl 5-chloropyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncncc1Cl
InChIInChI=1S/C7H7ClN2O2/c1-2-12-7(11)6-5(8)3-9-4-10-6/h3-4H,2H2,1H3
InChIKeyDEYGEGYALNIWBC-UHFFFAOYSA-N
MW186.60 g/mol
LogP1.31
Rot. Bonds2

About ethyl 5-chloropyrimidine-4-carboxylate

ethyl 5-chloropyrimidine-4-carboxylate (PubChem CID 21329182) has the molecular formula C7H7ClN2O2 and a molecular weight of 186.60 g/mol. Its IUPAC name is ethyl 5-chloropyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloropyrimidine-4-carboxylate
PubChem CID21329182
Molecular FormulaC7H7ClN2O2
Molecular Weight186.60 g/mol
Exact Mass186.02
IUPAC Nameethyl 5-chloropyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncncc1Cl
InChIInChI=1S/C7H7ClN2O2/c1-2-12-7(11)6-5(8)3-9-4-10-6/h3-4H,2H2,1H3
InChIKeyDEYGEGYALNIWBC-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 5-chloropyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-chloropyrimidine-4-carboxylate (CID 21329182) is ethyl 5-chloropyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-chloropyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-chloropyrimidine-4-carboxylate is CCOC(=O)c1ncncc1Cl.
What is the InChIKey of ethyl 5-chloropyrimidine-4-carboxylate?
The InChIKey is DEYGEGYALNIWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2/c1-2-12-7(11)6-5(8)3-9-4-10-6/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-chloropyrimidine-4-carboxylate?
ethyl 5-chloropyrimidine-4-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 5-chloropyrimidine-4-carboxylate is sourced from PubChem (CID 21329182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).