ethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate

C14H14N2O2S — CID 10826196

IUPACethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1SC
InChIInChI=1S/C14H14N2O2S/c1-3-18-14(17)11-9-15-12(16-13(11)19-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyIBCPWULUVUKHOJ-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.04
Rot. Bonds4

About ethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate

ethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate (PubChem CID 10826196) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is ethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate
PubChem CID10826196
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Nameethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1SC
InChIInChI=1S/C14H14N2O2S/c1-3-18-14(17)11-9-15-12(16-13(11)19-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyIBCPWULUVUKHOJ-UHFFFAOYSA-N
XLogP3.04
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate (CID 10826196) is ethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1SC.
What is the InChIKey of ethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate?
The InChIKey is IBCPWULUVUKHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-3-18-14(17)11-9-15-12(16-13(11)19-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate?
ethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate has a molecular weight of 274.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 10826196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).