ethyl 6-chloro-5-methylpyrimidine-4-carboxylate

C8H9ClN2O2 — CID 56592992

IUPACethyl 6-chloro-5-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncnc(Cl)c1C
InChIInChI=1S/C8H9ClN2O2/c1-3-13-8(12)6-5(2)7(9)11-4-10-6/h4H,3H2,1-2H3
InChIKeyCRWGVNPMHWCPJG-UHFFFAOYSA-N
MW200.62 g/mol
LogP1.62
Rot. Bonds2

About ethyl 6-chloro-5-methylpyrimidine-4-carboxylate

ethyl 6-chloro-5-methylpyrimidine-4-carboxylate (PubChem CID 56592992) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.62 g/mol. Its IUPAC name is ethyl 6-chloro-5-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-methylpyrimidine-4-carboxylate
PubChem CID56592992
Molecular FormulaC8H9ClN2O2
Molecular Weight200.62 g/mol
Exact Mass200.04
IUPAC Nameethyl 6-chloro-5-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncnc(Cl)c1C
InChIInChI=1S/C8H9ClN2O2/c1-3-13-8(12)6-5(2)7(9)11-4-10-6/h4H,3H2,1-2H3
InChIKeyCRWGVNPMHWCPJG-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-methylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-chloro-5-methylpyrimidine-4-carboxylate (CID 56592992) is ethyl 6-chloro-5-methylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-methylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-methylpyrimidine-4-carboxylate is CCOC(=O)c1ncnc(Cl)c1C.
What is the InChIKey of ethyl 6-chloro-5-methylpyrimidine-4-carboxylate?
The InChIKey is CRWGVNPMHWCPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c1-3-13-8(12)6-5(2)7(9)11-4-10-6/h4H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-5-methylpyrimidine-4-carboxylate?
ethyl 6-chloro-5-methylpyrimidine-4-carboxylate has a molecular weight of 200.62 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 56592992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).