ethyl 2-methylsulfanyl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate

C12H17N3O2S — CID 1484746

IUPACethyl 2-methylsulfanyl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N1CCCC1
InChIInChI=1S/C12H17N3O2S/c1-3-17-11(16)9-8-13-12(18-2)14-10(9)15-6-4-5-7-15/h8H,3-7H2,1-2H3
InChIKeyLNUSGTPPYJZAHC-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.98
Rot. Bonds4

About ethyl 2-methylsulfanyl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate (PubChem CID 1484746) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate
PubChem CID1484746
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Nameethyl 2-methylsulfanyl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N1CCCC1
InChIInChI=1S/C12H17N3O2S/c1-3-17-11(16)9-8-13-12(18-2)14-10(9)15-6-4-5-7-15/h8H,3-7H2,1-2H3
InChIKeyLNUSGTPPYJZAHC-UHFFFAOYSA-N
XLogP1.98
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate (CID 1484746) is ethyl 2-methylsulfanyl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1N1CCCC1.
What is the InChIKey of ethyl 2-methylsulfanyl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate?
The InChIKey is LNUSGTPPYJZAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-3-17-11(16)9-8-13-12(18-2)14-10(9)15-6-4-5-7-15/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 2-methylsulfanyl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 1484746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).