2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C16H20N4O4S — CID 651881

IUPAC2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2cc(=O)[nH]c(N)n2)cc1OC
InChIInChI=1S/C16H20N4O4S/c1-23-11-4-3-10(7-12(11)24-2)5-6-18-14(22)9-25-15-8-13(21)19-16(17)20-15/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,22)(H3,17,19,20,21)
InChIKeyDMDYWWWHUQKOBX-UHFFFAOYSA-N
MW364.43 g/mol
LogP0.82
Rot. Bonds8

About 2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 651881) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID651881
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2cc(=O)[nH]c(N)n2)cc1OC
InChIInChI=1S/C16H20N4O4S/c1-23-11-4-3-10(7-12(11)24-2)5-6-18-14(22)9-25-15-8-13(21)19-16(17)20-15/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,22)(H3,17,19,20,21)
InChIKeyDMDYWWWHUQKOBX-UHFFFAOYSA-N
XLogP0.82
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135509360
N1-(1,3-thiazolan-2-yliden)-2-(3,4-dimethoxyphenyl)ethan-1-amine
CID 2731061
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135402517
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(4-hydroxy-5-isobutyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetamide
CID 650634
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 1073906
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 3240941
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4612092
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7259030
N-[2-(3,4-Dimethoxyphenyl)ethyl]-5-oxo-2-(pyrrolidin-1-YL)-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidine-6-carboxamide
CID 16026060
N-homoveratryl-2-[(4-keto-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)thio]acetamide
CID 16807621
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide
CID 135454519
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-2-propylimino-1,3-thiazolidin-5-yl)acetamide
CID 135499006

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 651881) is 2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSc2cc(=O)[nH]c(N)n2)cc1OC.
What is the InChIKey of 2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is DMDYWWWHUQKOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-23-11-4-3-10(7-12(11)24-2)5-6-18-14(22)9-25-15-8-13(21)19-16(17)20-15/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,22)(H3,17,19,20,21).
What are the key properties of 2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 364.43 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 651881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).