ethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate

C22H21N3O4S — CID 155550720

IUPACethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C22H21N3O4S/c1-3-29-21(27)16-4-8-17(9-5-16)24-20-12-13-23-22(25-20)30-14-19(26)15-6-10-18(28-2)11-7-15/h4-13H,3,14H2,1-2H3,(H,23,24,25)
InChIKeyLVKLPSKKFWICOI-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.38
Rot. Bonds9

About ethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate

ethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate (PubChem CID 155550720) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
PubChem CID155550720
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Nameethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C22H21N3O4S/c1-3-29-21(27)16-4-8-17(9-5-16)24-20-12-13-23-22(25-20)30-14-19(26)15-6-10-18(28-2)11-7-15/h4-13H,3,14H2,1-2H3,(H,23,24,25)
InChIKeyLVKLPSKKFWICOI-UHFFFAOYSA-N
XLogP4.38
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

Bisanilinopyrimidine, 6e
CID 70702136
Ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
CID 155563388
Ethyl 4-{[(2-pyrimidinylthio)acetyl]amino}benzoate
CID 967329
Ethyl 4-[2-({1-[(4-methoxyphenyl)methyl]-1H-imidazol-2-YL}sulfanyl)acetamido]benzoate
CID 16031976
4-[[4-(4-Methoxyphenyl)pyrimidin-2-yl]amino]benzamide
CID 137656865
Ethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
CID 155519761
2-[4-(4-Acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 155531915
Ethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate
CID 155533711
2-[4-(3-Acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 155537605
1-(4-Methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone
CID 155549371
4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(5-methylpyrimidin-2-yl)benzenesulfonamide
CID 156010593
4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-pyridin-2-ylbenzenesulfonamide
CID 156017468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate (CID 155550720) is ethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
The InChIKey is LVKLPSKKFWICOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-3-29-21(27)16-4-8-17(9-5-16)24-20-12-13-23-22(25-20)30-14-19(26)15-6-10-18(28-2)11-7-15/h4-13H,3,14H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate has a molecular weight of 423.49 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 155550720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).