ethyl 2-methylsulfanyl-4-pyridin-2-ylsulfanylpyrimidine-5-carboxylate

C13H13N3O2S2 — CID 56696563

IUPACethyl 2-methylsulfanyl-4-pyridin-2-ylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Sc1ccccn1
InChIInChI=1S/C13H13N3O2S2/c1-3-18-12(17)9-8-15-13(19-2)16-11(9)20-10-6-4-5-7-14-10/h4-8H,3H2,1-2H3
InChIKeyNKPBMEWREGDJAI-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.92
Rot. Bonds5

About ethyl 2-methylsulfanyl-4-pyridin-2-ylsulfanylpyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-pyridin-2-ylsulfanylpyrimidine-5-carboxylate (PubChem CID 56696563) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-pyridin-2-ylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-pyridin-2-ylsulfanylpyrimidine-5-carboxylate
PubChem CID56696563
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Nameethyl 2-methylsulfanyl-4-pyridin-2-ylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Sc1ccccn1
InChIInChI=1S/C13H13N3O2S2/c1-3-18-12(17)9-8-15-13(19-2)16-11(9)20-10-6-4-5-7-14-10/h4-8H,3H2,1-2H3
InChIKeyNKPBMEWREGDJAI-UHFFFAOYSA-N
XLogP2.92
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-pyridin-2-ylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-pyridin-2-ylsulfanylpyrimidine-5-carboxylate (CID 56696563) is ethyl 2-methylsulfanyl-4-pyridin-2-ylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-pyridin-2-ylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-pyridin-2-ylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Sc1ccccn1.
What is the InChIKey of ethyl 2-methylsulfanyl-4-pyridin-2-ylsulfanylpyrimidine-5-carboxylate?
The InChIKey is NKPBMEWREGDJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-3-18-12(17)9-8-15-13(19-2)16-11(9)20-10-6-4-5-7-14-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-methylsulfanyl-4-pyridin-2-ylsulfanylpyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-pyridin-2-ylsulfanylpyrimidine-5-carboxylate has a molecular weight of 307.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-pyridin-2-ylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 56696563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).