ethyl 4-amino-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C14H15N5O5S — CID 3173017

IUPACethyl 4-amino-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)NNC(=O)c2ccco2)nc1N
InChIInChI=1S/C14H15N5O5S/c1-2-23-13(22)8-6-16-14(17-11(8)15)25-7-10(20)18-19-12(21)9-4-3-5-24-9/h3-6H,2,7H2,1H3,(H,18,20)(H,19,21)(H2,15,16,17)
InChIKeyCYJKNELJGBHNRO-UHFFFAOYSA-N
MW365.37 g/mol
LogP0.38
Rot. Bonds6

About ethyl 4-amino-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 3173017) has the molecular formula C14H15N5O5S and a molecular weight of 365.37 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID3173017
Molecular FormulaC14H15N5O5S
Molecular Weight365.37 g/mol
Exact Mass365.08
IUPAC Nameethyl 4-amino-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)NNC(=O)c2ccco2)nc1N
InChIInChI=1S/C14H15N5O5S/c1-2-23-13(22)8-6-16-14(17-11(8)15)25-7-10(20)18-19-12(21)9-4-3-5-24-9/h3-6H,2,7H2,1H3,(H,18,20)(H,19,21)(H2,15,16,17)
InChIKeyCYJKNELJGBHNRO-UHFFFAOYSA-N
XLogP0.38
TPSA149.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 3173017) is ethyl 4-amino-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)NNC(=O)c2ccco2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is CYJKNELJGBHNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O5S/c1-2-23-13(22)8-6-16-14(17-11(8)15)25-7-10(20)18-19-12(21)9-4-3-5-24-9/h3-6H,2,7H2,1H3,(H,18,20)(H,19,21)(H2,15,16,17).
What are the key properties of ethyl 4-amino-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 365.37 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 3173017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).