ethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C19H22N4O5S — CID 40673209

IUPACethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)OCC(=O)N(C)Cc2ccccc2)nc1N
InChIInChI=1S/C19H22N4O5S/c1-3-27-18(26)14-9-21-19(22-17(14)20)29-12-16(25)28-11-15(24)23(2)10-13-7-5-4-6-8-13/h4-9H,3,10-12H2,1-2H3,(H2,20,21,22)
InChIKeyBIZGYMBCDUOTFR-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.53
Rot. Bonds9

About ethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 40673209) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID40673209
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Nameethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)OCC(=O)N(C)Cc2ccccc2)nc1N
InChIInChI=1S/C19H22N4O5S/c1-3-27-18(26)14-9-21-19(22-17(14)20)29-12-16(25)28-11-15(24)23(2)10-13-7-5-4-6-8-13/h4-9H,3,10-12H2,1-2H3,(H2,20,21,22)
InChIKeyBIZGYMBCDUOTFR-UHFFFAOYSA-N
XLogP1.53
TPSA124.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
CID 864377
ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 20913474
ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 30250164
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CID 78968423
ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
CID 16543032
ethyl 4-amino-2-[2-[2-[2-(4-ethylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 3168419
[2-[benzyl(methyl)amino]-2-oxoethyl] propanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 40673209) is ethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)OCC(=O)N(C)Cc2ccccc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is BIZGYMBCDUOTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-3-27-18(26)14-9-21-19(22-17(14)20)29-12-16(25)28-11-15(24)23(2)10-13-7-5-4-6-8-13/h4-9H,3,10-12H2,1-2H3,(H2,20,21,22).
What are the key properties of ethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 40673209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).