ethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate

C21H24N6O2S — CID 108780045

IUPACethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1cc(Nc2cc(C)ncn2)ccc1CC
InChIInChI=1S/C21H24N6O2S/c1-5-14-7-8-15(25-18-9-13(3)23-12-24-18)10-17(14)26-19-16(20(28)29-6-2)11-22-21(27-19)30-4/h7-12H,5-6H2,1-4H3,(H,22,26,27)(H,23,24,25)
InChIKeySZWYAWNGQKRNHM-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.52
Rot. Bonds8

About ethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 108780045) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is ethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID108780045
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Nameethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1cc(Nc2cc(C)ncn2)ccc1CC
InChIInChI=1S/C21H24N6O2S/c1-5-14-7-8-15(25-18-9-13(3)23-12-24-18)10-17(14)26-19-16(20(28)29-6-2)11-22-21(27-19)30-4/h7-12H,5-6H2,1-4H3,(H,22,26,27)(H,23,24,25)
InChIKeySZWYAWNGQKRNHM-UHFFFAOYSA-N
XLogP4.52
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate
CID 108780035
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 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 9151261
ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 9150252
ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 67156451
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
ethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 67157297
methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate
CID 108749414
ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 20913925
ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 139270537

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate (CID 108780045) is ethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Nc1cc(Nc2cc(C)ncn2)ccc1CC.
What is the InChIKey of ethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is SZWYAWNGQKRNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-5-14-7-8-15(25-18-9-13(3)23-12-24-18)10-17(14)26-19-16(20(28)29-6-2)11-22-21(27-19)30-4/h7-12H,5-6H2,1-4H3,(H,22,26,27)(H,23,24,25).
What are the key properties of ethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 424.53 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 108780045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).