ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate

C17H19N3O4S — CID 9150222

IUPACethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1cccc(OC(=O)CC)c1
InChIInChI=1S/C17H19N3O4S/c1-4-14(21)24-12-8-6-7-11(9-12)19-15-13(16(22)23-5-2)10-18-17(20-15)25-3/h6-10H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyVCDIVCJOBLYCNX-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.43
Rot. Bonds7

About ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate (PubChem CID 9150222) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
PubChem CID9150222
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Nameethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1cccc(OC(=O)CC)c1
InChIInChI=1S/C17H19N3O4S/c1-4-14(21)24-12-8-6-7-11(9-12)19-15-13(16(22)23-5-2)10-18-17(20-15)25-3/h6-10H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyVCDIVCJOBLYCNX-UHFFFAOYSA-N
XLogP3.43
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 9150252
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate
CID 9150273
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
[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate
CID 9148786
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-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 67156451
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate (CID 9150222) is ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Nc1cccc(OC(=O)CC)c1.
What is the InChIKey of ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate?
The InChIKey is VCDIVCJOBLYCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-4-14(21)24-12-8-6-7-11(9-12)19-15-13(16(22)23-5-2)10-18-17(20-15)25-3/h6-10H,4-5H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate is sourced from PubChem (CID 9150222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).