ethyl 4-chloropyrimidine-2-carboxylate

C7H7ClN2O2 — CID 55264132

IUPACethyl 4-chloropyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(Cl)n1
InChIInChI=1S/C7H7ClN2O2/c1-2-12-7(11)6-9-4-3-5(8)10-6/h3-4H,2H2,1H3
InChIKeyBPEDRZJHMPCNRB-UHFFFAOYSA-N
MW186.60 g/mol
LogP1.31
Rot. Bonds2

About ethyl 4-chloropyrimidine-2-carboxylate

ethyl 4-chloropyrimidine-2-carboxylate (PubChem CID 55264132) has the molecular formula C7H7ClN2O2 and a molecular weight of 186.60 g/mol. Its IUPAC name is ethyl 4-chloropyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloropyrimidine-2-carboxylate
PubChem CID55264132
Molecular FormulaC7H7ClN2O2
Molecular Weight186.60 g/mol
Exact Mass186.02
IUPAC Nameethyl 4-chloropyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(Cl)n1
InChIInChI=1S/C7H7ClN2O2/c1-2-12-7(11)6-9-4-3-5(8)10-6/h3-4H,2H2,1H3
InChIKeyBPEDRZJHMPCNRB-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-2-carboxylate?
The IUPAC name of ethyl 4-chloropyrimidine-2-carboxylate (CID 55264132) is ethyl 4-chloropyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-chloropyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-chloropyrimidine-2-carboxylate is CCOC(=O)c1nccc(Cl)n1.
What is the InChIKey of ethyl 4-chloropyrimidine-2-carboxylate?
The InChIKey is BPEDRZJHMPCNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2/c1-2-12-7(11)6-9-4-3-5(8)10-6/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-chloropyrimidine-2-carboxylate?
ethyl 4-chloropyrimidine-2-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-2-carboxylate is sourced from PubChem (CID 55264132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).