ethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate

C17H20N4O3S — CID 23913587

IUPACethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCC(=O)Nc2cccc(C)c2)nc1N
InChIInChI=1S/C17H20N4O3S/c1-3-24-16(23)13-10-19-17(21-15(13)18)25-8-7-14(22)20-12-6-4-5-11(2)9-12/h4-6,9-10H,3,7-8H2,1-2H3,(H,20,22)(H2,18,19,21)
InChIKeyMJTSWGRIYYJSQN-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.66
Rot. Bonds7

About ethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 23913587) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate
PubChem CID23913587
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Nameethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCC(=O)Nc2cccc(C)c2)nc1N
InChIInChI=1S/C17H20N4O3S/c1-3-24-16(23)13-10-19-17(21-15(13)18)25-8-7-14(22)20-12-6-4-5-11(2)9-12/h4-6,9-10H,3,7-8H2,1-2H3,(H,20,22)(H2,18,19,21)
InChIKeyMJTSWGRIYYJSQN-UHFFFAOYSA-N
XLogP2.66
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1123893
ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 40574640
ethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate
CID 115330608
ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
CID 864377
ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 20913474
ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1123906
ethyl 4-amino-2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 3147961
ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 6624917
ethyl 4-amino-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16542964
ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate
CID 78908165
ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
CID 78910001
ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate
CID 115596148

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate (CID 23913587) is ethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCCC(=O)Nc2cccc(C)c2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is MJTSWGRIYYJSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-3-24-16(23)13-10-19-17(21-15(13)18)25-8-7-14(22)20-12-6-4-5-11(2)9-12/h4-6,9-10H,3,7-8H2,1-2H3,(H,20,22)(H2,18,19,21).
What are the key properties of ethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 23913587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).