ethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate

C18H26N4O5S — CID 41245757

IUPACethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc(=O)n(CCO)c3c2CCC3)CC1
InChIInChI=1S/C18H26N4O5S/c1-2-27-18(26)21-8-6-20(7-9-21)15(24)12-28-16-13-4-3-5-14(13)22(10-11-23)17(25)19-16/h23H,2-12H2,1H3
InChIKeyCSMDDWWKLWDKJK-UHFFFAOYSA-N
MW410.50 g/mol
LogP0.12
Rot. Bonds6

About ethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 41245757) has the molecular formula C18H26N4O5S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID41245757
Molecular FormulaC18H26N4O5S
Molecular Weight410.50 g/mol
Exact Mass410.16
IUPAC Nameethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc(=O)n(CCO)c3c2CCC3)CC1
InChIInChI=1S/C18H26N4O5S/c1-2-27-18(26)21-8-6-20(7-9-21)15(24)12-28-16-13-4-3-5-14(13)22(10-11-23)17(25)19-16/h23H,2-12H2,1H3
InChIKeyCSMDDWWKLWDKJK-UHFFFAOYSA-N
XLogP0.12
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 41245757) is ethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nc(=O)n(CCO)c3c2CCC3)CC1.
What is the InChIKey of ethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is CSMDDWWKLWDKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5S/c1-2-27-18(26)21-8-6-20(7-9-21)15(24)12-28-16-13-4-3-5-14(13)22(10-11-23)17(25)19-16/h23H,2-12H2,1H3.
What are the key properties of ethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 41245757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).