ethyl 4-amino-2-[2-[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C23H23FN4O4S — CID 1172843

IUPACethyl 4-amino-2-[2-[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N(Cc2ccc(OC)cc2)c2ccc(F)cc2)nc1N
InChIInChI=1S/C23H23FN4O4S/c1-3-32-22(30)19-12-26-23(27-21(19)25)33-14-20(29)28(17-8-6-16(24)7-9-17)13-15-4-10-18(31-2)11-5-15/h4-12H,3,13-14H2,1-2H3,(H2,25,26,27)
InChIKeyXCXHYAPOOTYLGN-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.71
Rot. Bonds9

About ethyl 4-amino-2-[2-[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 1172843) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID1172843
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Nameethyl 4-amino-2-[2-[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N(Cc2ccc(OC)cc2)c2ccc(F)cc2)nc1N
InChIInChI=1S/C23H23FN4O4S/c1-3-32-22(30)19-12-26-23(27-21(19)25)33-14-20(29)28(17-8-6-16(24)7-9-17)13-15-4-10-18(31-2)11-5-15/h4-12H,3,13-14H2,1-2H3,(H2,25,26,27)
InChIKeyXCXHYAPOOTYLGN-UHFFFAOYSA-N
XLogP3.71
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 1172843) is ethyl 4-amino-2-[2-[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N(Cc2ccc(OC)cc2)c2ccc(F)cc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is XCXHYAPOOTYLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c1-3-32-22(30)19-12-26-23(27-21(19)25)33-14-20(29)28(17-8-6-16(24)7-9-17)13-15-4-10-18(31-2)11-5-15/h4-12H,3,13-14H2,1-2H3,(H2,25,26,27).
What are the key properties of ethyl 4-amino-2-[2-[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1172843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).