ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate

C17H19N3O5S — CID 9150252

IUPACethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)Oc1cccc(Nc2nc(SC)ncc2C(=O)OCC)c1
InChIInChI=1S/C17H19N3O5S/c1-4-23-15(21)13-10-18-16(26-3)20-14(13)19-11-7-6-8-12(9-11)25-17(22)24-5-2/h6-10H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyOVGVDXYSBGPRFV-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.65
Rot. Bonds7

About ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 9150252) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID9150252
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Nameethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)Oc1cccc(Nc2nc(SC)ncc2C(=O)OCC)c1
InChIInChI=1S/C17H19N3O5S/c1-4-23-15(21)13-10-18-16(26-3)20-14(13)19-11-7-6-8-12(9-11)25-17(22)24-5-2/h6-10H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyOVGVDXYSBGPRFV-UHFFFAOYSA-N
XLogP3.65
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate
CID 9150273
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 9151261
ethyl 4-[4-(4,6-dimethylpyrimidin-2-yl)oxyanilino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108777214
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate
CID 171546729
ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 20913925
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22061051
ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate
CID 171546889

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate (CID 9150252) is ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)Oc1cccc(Nc2nc(SC)ncc2C(=O)OCC)c1.
What is the InChIKey of ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is OVGVDXYSBGPRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-4-23-15(21)13-10-18-16(26-3)20-14(13)19-11-7-6-8-12(9-11)25-17(22)24-5-2/h6-10H,4-5H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 9150252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).