dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate

C18H19N3O6S — CID 9151261

IUPACdimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C18H19N3O6S/c1-5-27-17(24)13-9-19-18(28-4)21-14(13)20-12-7-10(15(22)25-2)6-11(8-12)16(23)26-3/h6-9H,5H2,1-4H3,(H,19,20,21)
InChIKeyJOBOWVDCVUQIEM-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.69
Rot. Bonds7

About dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate (PubChem CID 9151261) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
PubChem CID9151261
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Namedimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C18H19N3O6S/c1-5-27-17(24)13-9-19-18(28-4)21-14(13)20-12-7-10(15(22)25-2)6-11(8-12)16(23)26-3/h6-9H,5H2,1-4H3,(H,19,20,21)
InChIKeyJOBOWVDCVUQIEM-UHFFFAOYSA-N
XLogP2.69
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
ethyl 4-[4-(4,6-dimethylpyrimidin-2-yl)oxyanilino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108777214
ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 9150252
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 3833880
diethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108776170
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate (CID 9151261) is dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate is CCOC(=O)c1cnc(SC)nc1Nc1cc(C(=O)OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The InChIKey is JOBOWVDCVUQIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-5-27-17(24)13-9-19-18(28-4)21-14(13)20-12-7-10(15(22)25-2)6-11(8-12)16(23)26-3/h6-9H,5H2,1-4H3,(H,19,20,21).
What are the key properties of dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate has a molecular weight of 405.43 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 9151261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).