ethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C20H21N5O5S2 — CID 33499930

IUPACethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)nc1N
InChIInChI=1S/C20H21N5O5S2/c1-4-30-18(27)12-8-22-19(25-17(12)21)32-10-16(26)24-20-23-13(9-31-20)11-5-6-14(28-2)15(7-11)29-3/h5-9H,4,10H2,1-3H3,(H2,21,22,25)(H,23,24,26)
InChIKeyIBSMXHHYAJXFSC-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.11
Rot. Bonds9

About ethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 33499930) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID33499930
Molecular FormulaC20H21N5O5S2
Molecular Weight475.55 g/mol
Exact Mass475.10
IUPAC Nameethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)nc1N
InChIInChI=1S/C20H21N5O5S2/c1-4-30-18(27)12-8-22-19(25-17(12)21)32-10-16(26)24-20-23-13(9-31-20)11-5-6-14(28-2)15(7-11)29-3/h5-9H,4,10H2,1-3H3,(H2,21,22,25)(H,23,24,26)
InChIKeyIBSMXHHYAJXFSC-UHFFFAOYSA-N
XLogP3.11
TPSA138.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate with MolForge

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Related Compounds

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16583521
ethyl 4-amino-2-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16601512
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906339
ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 40574640
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135575513
2-(cyclopropylmethylamino)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 119676830
4-amino-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 92944336
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 16608830
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,6-dimethylanilino)acetamide
CID 78822990
ethyl 4-amino-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16542964
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-ylimidazol-1-yl)acetamide
CID 46969253
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 23733738

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 33499930) is ethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is IBSMXHHYAJXFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c1-4-30-18(27)12-8-22-19(25-17(12)21)32-10-16(26)24-20-23-13(9-31-20)11-5-6-14(28-2)15(7-11)29-3/h5-9H,4,10H2,1-3H3,(H2,21,22,25)(H,23,24,26).
What are the key properties of ethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 33499930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).