ethyl 4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C17H20N4O3S — CID 3146083

IUPACethyl 4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2cc(C)ccc2C)nc1N
InChIInChI=1S/C17H20N4O3S/c1-4-24-16(23)12-8-19-17(21-15(12)18)25-9-14(22)20-13-7-10(2)5-6-11(13)3/h5-8H,4,9H2,1-3H3,(H,20,22)(H2,18,19,21)
InChIKeyNEFDHQNAEGLBOW-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.58
Rot. Bonds6

About ethyl 4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 3146083) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID3146083
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Nameethyl 4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2cc(C)ccc2C)nc1N
InChIInChI=1S/C17H20N4O3S/c1-4-24-16(23)12-8-19-17(21-15(12)18)25-9-14(22)20-13-7-10(2)5-6-11(13)3/h5-8H,4,9H2,1-3H3,(H,20,22)(H2,18,19,21)
InChIKeyNEFDHQNAEGLBOW-UHFFFAOYSA-N
XLogP2.58
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 3146083) is ethyl 4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2cc(C)ccc2C)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is NEFDHQNAEGLBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-4-24-16(23)12-8-19-17(21-15(12)18)25-9-14(22)20-13-7-10(2)5-6-11(13)3/h5-8H,4,9H2,1-3H3,(H,20,22)(H2,18,19,21).
What are the key properties of ethyl 4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 3146083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).