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

C18H20N4O5S — CID 649913

IUPACethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1ncc(C(=O)OCC)c(N)n1
InChIInChI=1S/C18H20N4O5S/c1-3-26-16(24)11-7-5-6-8-13(11)21-14(23)10-28-18-20-9-12(15(19)22-18)17(25)27-4-2/h5-9H,3-4,10H2,1-2H3,(H,21,23)(H2,19,20,22)
InChIKeyCRPXWMYEKXYXIE-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.14
Rot. Bonds8

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

ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 649913) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID649913
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Nameethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1ncc(C(=O)OCC)c(N)n1
InChIInChI=1S/C18H20N4O5S/c1-3-26-16(24)11-7-5-6-8-13(11)21-14(23)10-28-18-20-9-12(15(19)22-18)17(25)27-4-2/h5-9H,3-4,10H2,1-2H3,(H,21,23)(H2,19,20,22)
InChIKeyCRPXWMYEKXYXIE-UHFFFAOYSA-N
XLogP2.14
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

GW1100
CID 11692123
2-[(2-Butan-2-yloxypyrimidin-4-yl)amino]benzoic acid
CID 44427133
2-{[2-(Cyclohexylmethoxy)pyrimidin-4-yl]amino}benzoic acid
CID 23647244
2-[(2-butoxypyrimidin-4-yl)amino]benzoic Acid
CID 1897784
2-[(2-Propoxypyrimidin-4-yl)amino]benzoic acid
CID 23647240
2-{[2-(Pentyloxy)pyrimidin-4-yl]amino}benzoic acid
CID 23647241
2-{[2-(Butylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647246
2-Acetylamino-benzoic acid pyrimidin-2-ylcarbamoylmethyl ester
CID 6487259
Methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 684283
Ethyl 4-amino-2-{[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]thio}-5-pyrimidinecarboxylate
CID 2950921
Methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2388246
3-[(2-Methoxy-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidine-6-carbonyl)-amino]-4-methyl-benzoic acid methyl ester
CID 57524820

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 649913) is ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1ccccc1NC(=O)CSc1ncc(C(=O)OCC)c(N)n1.
What is the InChIKey of ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is CRPXWMYEKXYXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-3-26-16(24)11-7-5-6-8-13(11)21-14(23)10-28-18-20-9-12(15(19)22-18)17(25)27-4-2/h5-9H,3-4,10H2,1-2H3,(H,21,23)(H2,19,20,22).
What are the key properties of ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 404.45 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 649913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).