ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate

C17H23N3O2S — CID 144591369

IUPACethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCC.CCOC(=O)c1cnc(SC)nc1Nc1cccc(C)c1
InChIInChI=1S/C15H17N3O2S.C2H6/c1-4-20-14(19)12-9-16-15(21-3)18-13(12)17-11-7-5-6-10(2)8-11;1-2/h5-9H,4H2,1-3H3,(H,16,17,18);1-2H3
InChIKeyMJNXBPNGFXCOKN-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.45
Rot. Bonds5

About ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate

ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 144591369) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID144591369
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Nameethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCC.CCOC(=O)c1cnc(SC)nc1Nc1cccc(C)c1
InChIInChI=1S/C15H17N3O2S.C2H6/c1-4-20-14(19)12-9-16-15(21-3)18-13(12)17-11-7-5-6-10(2)8-11;1-2/h5-9H,4H2,1-3H3,(H,16,17,18);1-2H3
InChIKeyMJNXBPNGFXCOKN-UHFFFAOYSA-N
XLogP4.45
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 9150252
dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 9151261
ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate
CID 9150273
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 4-[4-(4,6-dimethylpyrimidin-2-yl)oxyanilino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108777214
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 67156451
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22061051
ethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108780045
[3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
CID 90373764

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate (CID 144591369) is ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate is CC.CCOC(=O)c1cnc(SC)nc1Nc1cccc(C)c1.
What is the InChIKey of ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is MJNXBPNGFXCOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S.C2H6/c1-4-20-14(19)12-9-16-15(21-3)18-13(12)17-11-7-5-6-10(2)8-11;1-2/h5-9H,4H2,1-3H3,(H,16,17,18);1-2H3.
What are the key properties of ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 333.46 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 144591369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).