ethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate

C15H20N4O5S — CID 135952901

IUPACethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(CC(=O)NC2CC2)cc(=O)[nH]1
InChIInChI=1S/C15H20N4O5S/c1-2-24-14(23)7-16-13(22)8-25-15-18-10(6-12(21)19-15)5-11(20)17-9-3-4-9/h6,9H,2-5,7-8H2,1H3,(H,16,22)(H,17,20)(H,18,19,21)
InChIKeyZXMUUKKOMVSIAN-UHFFFAOYSA-N
MW368.42 g/mol
LogP-0.64
Rot. Bonds9

About ethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate

ethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 135952901) has the molecular formula C15H20N4O5S and a molecular weight of 368.42 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
PubChem CID135952901
Molecular FormulaC15H20N4O5S
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Nameethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(CC(=O)NC2CC2)cc(=O)[nH]1
InChIInChI=1S/C15H20N4O5S/c1-2-24-14(23)7-16-13(22)8-25-15-18-10(6-12(21)19-15)5-11(20)17-9-3-4-9/h6,9H,2-5,7-8H2,1H3,(H,16,22)(H,17,20)(H,18,19,21)
InChIKeyZXMUUKKOMVSIAN-UHFFFAOYSA-N
XLogP-0.64
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate (CID 135952901) is ethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc(CC(=O)NC2CC2)cc(=O)[nH]1.
What is the InChIKey of ethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is ZXMUUKKOMVSIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O5S/c1-2-24-14(23)7-16-13(22)8-25-15-18-10(6-12(21)19-15)5-11(20)17-9-3-4-9/h6,9H,2-5,7-8H2,1H3,(H,16,22)(H,17,20)(H,18,19,21).
What are the key properties of ethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 368.42 g/mol, XLogP of -0.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 135952901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).