ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate

C18H22N4O3S — CID 3168505

IUPACethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC(C)C(=O)Nc2ccc(C)cc2C)nc1N
InChIInChI=1S/C18H22N4O3S/c1-5-25-17(24)13-9-20-18(22-15(13)19)26-12(4)16(23)21-14-7-6-10(2)8-11(14)3/h6-9,12H,5H2,1-4H3,(H,21,23)(H2,19,20,22)
InChIKeyRLVVSIYDGXQMHH-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.97
Rot. Bonds6

About ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 3168505) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
PubChem CID3168505
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Nameethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC(C)C(=O)Nc2ccc(C)cc2C)nc1N
InChIInChI=1S/C18H22N4O3S/c1-5-25-17(24)13-9-20-18(22-15(13)19)26-12(4)16(23)21-14-7-6-10(2)8-11(14)3/h6-9,12H,5H2,1-4H3,(H,21,23)(H2,19,20,22)
InChIKeyRLVVSIYDGXQMHH-UHFFFAOYSA-N
XLogP2.97
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742770
ethyl 4-amino-2-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3167465
ethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758221
ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 865445
(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 863594
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
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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-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 78913166
ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 17401982
ethyl 4-amino-2-(1-methoxypropan-2-ylsulfanyl)pyrimidine-5-carboxylate
CID 79035174
ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate (CID 3168505) is ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC(C)C(=O)Nc2ccc(C)cc2C)nc1N.
What is the InChIKey of ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is RLVVSIYDGXQMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-5-25-17(24)13-9-20-18(22-15(13)19)26-12(4)16(23)21-14-7-6-10(2)8-11(14)3/h6-9,12H,5H2,1-4H3,(H,21,23)(H2,19,20,22).
What are the key properties of ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 374.47 g/mol, XLogP of 2.97, 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-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 3168505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).