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

C21H31N3O2S — CID 135403598

IUPACN-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NCCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C21H31N3O2S/c1-2-3-17-9-18(25)24-20(23-17)27-13-19(26)22-5-4-21-10-14-6-15(11-21)8-16(7-14)12-21/h9,14-16H,2-8,10-13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyRPRJYFYTEDPIGJ-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.54
Rot. Bonds8

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

N-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135403598) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135403598
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC NameN-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NCCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C21H31N3O2S/c1-2-3-17-9-18(25)24-20(23-17)27-13-19(26)22-5-4-21-10-14-6-15(11-21)8-16(7-14)12-21/h9,14-16H,2-8,10-13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyRPRJYFYTEDPIGJ-UHFFFAOYSA-N
XLogP3.54
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135500341
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135600159
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135739544
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
N-(3,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408430
N-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408881
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 135534264
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135451712
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 135488243
N-(4-bromophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135416684
N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzamide
CID 135413606

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135403598) is N-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)NCCC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is RPRJYFYTEDPIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-2-3-17-9-18(25)24-20(23-17)27-13-19(26)22-5-4-21-10-14-6-15(11-21)8-16(7-14)12-21/h9,14-16H,2-8,10-13H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 389.57 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135403598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).