ethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate

C11H13N3O4S — CID 42903098

IUPACethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2CCOC2=O)nc1N
InChIInChI=1S/C11H13N3O4S/c1-2-17-9(15)6-5-13-11(14-8(6)12)19-7-3-4-18-10(7)16/h5,7H,2-4H2,1H3,(H2,12,13,14)
InChIKeyULJVUDLQKXDUDW-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.64
Rot. Bonds4

About ethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate (PubChem CID 42903098) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is ethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate
PubChem CID42903098
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Nameethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2CCOC2=O)nc1N
InChIInChI=1S/C11H13N3O4S/c1-2-17-9(15)6-5-13-11(14-8(6)12)19-7-3-4-18-10(7)16/h5,7H,2-4H2,1H3,(H2,12,13,14)
InChIKeyULJVUDLQKXDUDW-UHFFFAOYSA-N
XLogP0.64
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-amino-2-(oxan-2-ylmethylsulfanyl)pyrimidine-5-carboxylate
CID 42988583
ethyl 4-amino-2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylpyrimidine-5-carboxylate
CID 115330645
ethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate
CID 103134857
ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
CID 78987540
ethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate
CID 115330608
(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
CID 864485
ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1163095
ethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
CID 166220513
ethyl 4-amino-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
CID 47069713
ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
CID 82928927
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 861804
ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
CID 78968423

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate (CID 42903098) is ethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC2CCOC2=O)nc1N.
What is the InChIKey of ethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate?
The InChIKey is ULJVUDLQKXDUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-2-17-9(15)6-5-13-11(14-8(6)12)19-7-3-4-18-10(7)16/h5,7H,2-4H2,1H3,(H2,12,13,14).
What are the key properties of ethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate has a molecular weight of 283.31 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 42903098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).