diethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate

C19H23N3O7S — CID 108776170

IUPACdiethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1oc(C)c(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C19H23N3O7S/c1-6-26-16(23)11-9-20-19(30-5)22-14(11)21-15-13(18(25)28-8-3)12(10(4)29-15)17(24)27-7-2/h9H,6-8H2,1-5H3,(H,20,21,22)
InChIKeyCNTLEIITMBNXNF-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.37
Rot. Bonds9

About diethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate

diethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate (PubChem CID 108776170) has the molecular formula C19H23N3O7S and a molecular weight of 437.47 g/mol. Its IUPAC name is diethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate
PubChem CID108776170
Molecular FormulaC19H23N3O7S
Molecular Weight437.47 g/mol
Exact Mass437.13
IUPAC Namediethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1oc(C)c(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C19H23N3O7S/c1-6-26-16(23)11-9-20-19(30-5)22-14(11)21-15-13(18(25)28-8-3)12(10(4)29-15)17(24)27-7-2/h9H,6-8H2,1-5H3,(H,20,21,22)
InChIKeyCNTLEIITMBNXNF-UHFFFAOYSA-N
XLogP3.37
TPSA129.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 9151261
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
ethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 67157297
ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 54183376
ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 3833880
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 59681435
ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 67156451
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
CID 139315229

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate (CID 108776170) is diethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate is CCOC(=O)c1cnc(SC)nc1Nc1oc(C)c(C(=O)OCC)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate?
The InChIKey is CNTLEIITMBNXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O7S/c1-6-26-16(23)11-9-20-19(30-5)22-14(11)21-15-13(18(25)28-8-3)12(10(4)29-15)17(24)27-7-2/h9H,6-8H2,1-5H3,(H,20,21,22).
What are the key properties of diethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate?
diethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate has a molecular weight of 437.47 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate is sourced from PubChem (CID 108776170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).