[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C19H22ClN3O5S — CID 42040200

IUPAC[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1nc(SC)ncc1Cl
InChIInChI=1S/C19H22ClN3O5S/c1-5-23(10-12-6-7-14(26-2)15(8-12)27-3)16(24)11-28-18(25)17-13(20)9-21-19(22-17)29-4/h6-9H,5,10-11H2,1-4H3
InChIKeyAYDCHCFXAARJBN-UHFFFAOYSA-N
MW439.92 g/mol
LogP3.07
Rot. Bonds9

About [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 42040200) has the molecular formula C19H22ClN3O5S and a molecular weight of 439.92 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID42040200
Molecular FormulaC19H22ClN3O5S
Molecular Weight439.92 g/mol
Exact Mass439.10
IUPAC Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1nc(SC)ncc1Cl
InChIInChI=1S/C19H22ClN3O5S/c1-5-23(10-12-6-7-14(26-2)15(8-12)27-3)16(24)11-28-18(25)17-13(20)9-21-19(22-17)29-4/h6-9H,5,10-11H2,1-4H3
InChIKeyAYDCHCFXAARJBN-UHFFFAOYSA-N
XLogP3.07
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078972
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807783
2-(2,5-dichlorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 55398454
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203431
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 9290533
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018288
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018624
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847613
2-[4-(cyanomethyl)phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 55401705
2-(4-bromo-2-fluorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 28546890
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
CID 24531127
N,N-diethyl-2-(4-ethyl-2-methoxyphenoxy)acetamide
CID 154118386

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 42040200) is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is CCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1nc(SC)ncc1Cl.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is AYDCHCFXAARJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5S/c1-5-23(10-12-6-7-14(26-2)15(8-12)27-3)16(24)11-28-18(25)17-13(20)9-21-19(22-17)29-4/h6-9H,5,10-11H2,1-4H3.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 439.92 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 42040200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).