ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate

C19H24N4O3S — CID 92742770

IUPACethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)nc1N
InChIInChI=1S/C19H24N4O3S/c1-6-26-18(25)14-9-21-19(23-16(14)20)27-13(5)17(24)22-15-11(3)7-10(2)8-12(15)4/h7-9,13H,6H2,1-5H3,(H,22,24)(H2,20,21,23)/t13-/m1/s1
InChIKeyNKASHBWMKIPBNB-CYBMUJFWSA-N
MW388.49 g/mol
LogP3.28
Rot. Bonds6

About ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 92742770) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
PubChem CID92742770
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Nameethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)nc1N
InChIInChI=1S/C19H24N4O3S/c1-6-26-18(25)14-9-21-19(23-16(14)20)27-13(5)17(24)22-15-11(3)7-10(2)8-12(15)4/h7-9,13H,6H2,1-5H3,(H,22,24)(H2,20,21,23)/t13-/m1/s1
InChIKeyNKASHBWMKIPBNB-CYBMUJFWSA-N
XLogP3.28
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-2-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3167465
ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3168505
ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 865445
ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
CID 78987540
(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
CID 864485
ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
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ethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 25332239
ethyl 4-amino-2-(1-methoxypropan-2-ylsulfanyl)pyrimidine-5-carboxylate
CID 79035174
ethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758221
ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 17401982
ethyl 4-amino-2-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758211
ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742717

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate (CID 92742770) is ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(S[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is NKASHBWMKIPBNB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-6-26-18(25)14-9-21-19(23-16(14)20)27-13(5)17(24)22-15-11(3)7-10(2)8-12(15)4/h7-9,13H,6H2,1-5H3,(H,22,24)(H2,20,21,23)/t13-/m1/s1.
What are the key properties of ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 3.28, 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-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 92742770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).