ethyl 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate

C18H21N3O2S — CID 745138

IUPACethyl 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate
SMILESC=CCc1c(C)nc(SC)nc1Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C18H21N3O2S/c1-5-7-15-12(3)19-18(24-4)21-16(15)20-14-10-8-13(9-11-14)17(22)23-6-2/h5,8-11H,1,6-7H2,2-4H3,(H,19,20,21)
InChIKeyXGAJKRUXCWNVCY-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.16
Rot. Bonds7

About ethyl 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate

ethyl 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate (PubChem CID 745138) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is ethyl 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate
PubChem CID745138
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Nameethyl 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate
SMILESC=CCc1c(C)nc(SC)nc1Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C18H21N3O2S/c1-5-7-15-12(3)19-18(24-4)21-16(15)20-14-10-8-13(9-11-14)17(22)23-6-2/h5,8-11H,1,6-7H2,2-4H3,(H,19,20,21)
InChIKeyXGAJKRUXCWNVCY-UHFFFAOYSA-N
XLogP4.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate (CID 745138) is ethyl 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate is C=CCc1c(C)nc(SC)nc1Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate?
The InChIKey is XGAJKRUXCWNVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-5-7-15-12(3)19-18(24-4)21-16(15)20-14-10-8-13(9-11-14)17(22)23-6-2/h5,8-11H,1,6-7H2,2-4H3,(H,19,20,21).
What are the key properties of ethyl 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate?
ethyl 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate has a molecular weight of 343.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 745138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).