N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide

C20H24Cl2N4O4S — CID 67169609

IUPACN-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide
SMILESCOc1cc(OC)nc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1
InChIInChI=1S/C20H24Cl2N4O4S/c1-28-18-8-19(29-2)25-20(24-18)31-12-17(27)23-9-14-11-26(5-6-30-14)10-13-3-4-15(21)16(22)7-13/h3-4,7-8,14H,5-6,9-12H2,1-2H3,(H,23,27)
InChIKeyWPWSUYRRUJUSNU-UHFFFAOYSA-N
MW487.41 g/mol
LogP2.91
Rot. Bonds9

About N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide

N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide (PubChem CID 67169609) has the molecular formula C20H24Cl2N4O4S and a molecular weight of 487.41 g/mol. Its IUPAC name is N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide
PubChem CID67169609
Molecular FormulaC20H24Cl2N4O4S
Molecular Weight487.41 g/mol
Exact Mass486.09
IUPAC NameN-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide
SMILESCOc1cc(OC)nc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1
InChIInChI=1S/C20H24Cl2N4O4S/c1-28-18-8-19(29-2)25-20(24-18)31-12-17(27)23-9-14-11-26(5-6-30-14)10-13-3-4-15(21)16(22)7-13/h3-4,7-8,14H,5-6,9-12H2,1-2H3,(H,23,27)
InChIKeyWPWSUYRRUJUSNU-UHFFFAOYSA-N
XLogP2.91
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
CID 67168644
N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(1-methyl-6-oxopyridazin-3-yl)sulfanylacetamide
CID 59009258
diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate
CID 59009209
2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 67170018
2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid
CID 57450139
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-thiophen-2-ylsulfanylacetamide
CID 67169478
4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
CID 59009090
methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate
CID 67170204
6-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridazine-3-carboxamide
CID 59009186
2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-5-yl]acetamide
CID 143197749
5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 59009106
methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate
CID 67169322

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide (CID 67169609) is N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide is COc1cc(OC)nc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1.
What is the InChIKey of N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide?
The InChIKey is WPWSUYRRUJUSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O4S/c1-28-18-8-19(29-2)25-20(24-18)31-12-17(27)23-9-14-11-26(5-6-30-14)10-13-3-4-15(21)16(22)7-13/h3-4,7-8,14H,5-6,9-12H2,1-2H3,(H,23,27).
What are the key properties of N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide?
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide has a molecular weight of 487.41 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 67169609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).