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

C21H29N3O4S — CID 135600159

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NCCc2ccc(OCC)c(OCC)c2)n1
InChIInChI=1S/C21H29N3O4S/c1-4-7-16-13-19(25)24-21(23-16)29-14-20(26)22-11-10-15-8-9-17(27-5-2)18(12-15)28-6-3/h8-9,12-13H,4-7,10-11,14H2,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyZIURETTYXVHKPB-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.97
Rot. Bonds12

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

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135600159) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135600159
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NCCc2ccc(OCC)c(OCC)c2)n1
InChIInChI=1S/C21H29N3O4S/c1-4-7-16-13-19(25)24-21(23-16)29-14-20(26)22-11-10-15-8-9-17(27-5-2)18(12-15)28-6-3/h8-9,12-13H,4-7,10-11,14H2,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyZIURETTYXVHKPB-UHFFFAOYSA-N
XLogP2.97
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 135561548
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135717650
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
N-[2-[4-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 135824704
N-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135403598
methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135734653
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135794521
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[6-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 135795858
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135732038
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135447079
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135739544

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135600159) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)NCCc2ccc(OCC)c(OCC)c2)n1.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is ZIURETTYXVHKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-4-7-16-13-19(25)24-21(23-16)29-14-20(26)22-11-10-15-8-9-17(27-5-2)18(12-15)28-6-3/h8-9,12-13H,4-7,10-11,14H2,1-3H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 419.55 g/mol, XLogP of 2.97, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135600159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).