ethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate

C21H21N3O2S — CID 58095558

IUPACethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)nc(-c2ccccc2)nc1N1CCCC1
InChIInChI=1S/C21H21N3O2S/c1-2-26-21(25)17-18(16-11-8-14-27-16)22-19(15-9-4-3-5-10-15)23-20(17)24-12-6-7-13-24/h3-5,8-11,14H,2,6-7,12-13H2,1H3
InChIKeyNGSTUCJYSXDOBP-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.65
Rot. Bonds5

About ethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate

ethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate (PubChem CID 58095558) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is ethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate
PubChem CID58095558
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Nameethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)nc(-c2ccccc2)nc1N1CCCC1
InChIInChI=1S/C21H21N3O2S/c1-2-26-21(25)17-18(16-11-8-14-27-16)22-19(15-9-4-3-5-10-15)23-20(17)24-12-6-7-13-24/h3-5,8-11,14H,2,6-7,12-13H2,1H3
InChIKeyNGSTUCJYSXDOBP-UHFFFAOYSA-N
XLogP4.65
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate (CID 58095558) is ethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate is CCOC(=O)c1c(-c2cccs2)nc(-c2ccccc2)nc1N1CCCC1.
What is the InChIKey of ethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate?
The InChIKey is NGSTUCJYSXDOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-2-26-21(25)17-18(16-11-8-14-27-16)22-19(15-9-4-3-5-10-15)23-20(17)24-12-6-7-13-24/h3-5,8-11,14H,2,6-7,12-13H2,1H3.
What are the key properties of ethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate?
ethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate has a molecular weight of 379.49 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 58095558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).