[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C17H18ClN3O5S — CID 46692547

IUPAC[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)c2nc(SC)ncc2Cl)c1
InChIInChI=1S/C17H18ClN3O5S/c1-9(26-16(23)14-11(18)8-19-17(21-14)27-4)15(22)20-12-7-10(24-2)5-6-13(12)25-3/h5-9H,1-4H3,(H,20,22)
InChIKeyJZESFTLOAGOBPA-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.05
Rot. Bonds7

About [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 46692547) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID46692547
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)c2nc(SC)ncc2Cl)c1
InChIInChI=1S/C17H18ClN3O5S/c1-9(26-16(23)14-11(18)8-19-17(21-14)27-4)15(22)20-12-7-10(24-2)5-6-13(12)25-3/h5-9H,1-4H3,(H,20,22)
InChIKeyJZESFTLOAGOBPA-UHFFFAOYSA-N
XLogP3.05
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42039480
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42040465
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42040462
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 46790872
4-chloro-N-(2,5-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 18858718
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509014
2-(3-chloro-4-fluorophenoxy)-N-(2,5-dimethoxyphenyl)propanamide
CID 78760166
N-(2,5-dimethoxyphenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 5013709
[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 1H-indole-2-carboxylate
CID 9110410
2-(4-chlorophenoxy)-N-(2,5-dimethoxyphenyl)propanamide
CID 4943920
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55442466

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 46692547) is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is COc1ccc(OC)c(NC(=O)C(C)OC(=O)c2nc(SC)ncc2Cl)c1.
What is the InChIKey of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is JZESFTLOAGOBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-9(26-16(23)14-11(18)8-19-17(21-14)27-4)15(22)20-12-7-10(24-2)5-6-13(12)25-3/h5-9H,1-4H3,(H,20,22).
What are the key properties of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 411.87 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 46692547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).