ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C22H21FN4O3S — CID 1172846

IUPACethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N(Cc2ccccc2)c2ccc(F)cc2)nc1N
InChIInChI=1S/C22H21FN4O3S/c1-2-30-21(29)18-12-25-22(26-20(18)24)31-14-19(28)27(13-15-6-4-3-5-7-15)17-10-8-16(23)9-11-17/h3-12H,2,13-14H2,1H3,(H2,24,25,26)
InChIKeyDDIMJCKQEMALBZ-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.70
Rot. Bonds8

About ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 1172846) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID1172846
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Nameethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N(Cc2ccccc2)c2ccc(F)cc2)nc1N
InChIInChI=1S/C22H21FN4O3S/c1-2-30-21(29)18-12-25-22(26-20(18)24)31-14-19(28)27(13-15-6-4-3-5-7-15)17-10-8-16(23)9-11-17/h3-12H,2,13-14H2,1H3,(H2,24,25,26)
InChIKeyDDIMJCKQEMALBZ-UHFFFAOYSA-N
XLogP3.70
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16543038
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ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 6624907
N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide
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ethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 40673209
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ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
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ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate
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ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 1172846) is ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N(Cc2ccccc2)c2ccc(F)cc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is DDIMJCKQEMALBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-2-30-21(29)18-12-25-22(26-20(18)24)31-14-19(28)27(13-15-6-4-3-5-7-15)17-10-8-16(23)9-11-17/h3-12H,2,13-14H2,1H3,(H2,24,25,26).
What are the key properties of ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1172846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).