ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate

C9H11N3O3S — CID 136661145

IUPACethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1/C=N/O
InChIInChI=1S/C9H11N3O3S/c1-3-15-8(13)6-4-10-9(16-2)12-7(6)5-11-14/h4-5,14H,3H2,1-2H3/b11-5+
InChIKeyYOZQASPELVELDU-VZUCSPMQSA-N
MW241.27 g/mol
LogP1.18
Rot. Bonds4

About ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 136661145) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID136661145
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Nameethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1/C=N/O
InChIInChI=1S/C9H11N3O3S/c1-3-15-8(13)6-4-10-9(16-2)12-7(6)5-11-14/h4-5,14H,3H2,1-2H3/b11-5+
InChIKeyYOZQASPELVELDU-VZUCSPMQSA-N
XLogP1.18
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide
CID 161067921
ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071
ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
CID 139315229
ethyl 2,7-bis(methylsulfanyl)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 137362767
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 59681435
ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 5072145
ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 3833880
ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 54183376
ethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 67983089
ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate
CID 71224266
ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
CID 71224457

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate (CID 136661145) is ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1/C=N/O.
What is the InChIKey of ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is YOZQASPELVELDU-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-3-15-8(13)6-4-10-9(16-2)12-7(6)5-11-14/h4-5,14H,3H2,1-2H3/b11-5+.
What are the key properties of ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 241.27 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 136661145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).