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

C17H23N3O2S — CID 135414813

IUPACN-(1-adamantyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H23N3O2S/c1-10-2-14(21)19-16(18-10)23-9-15(22)20-17-6-11-3-12(7-17)5-13(4-11)8-17/h2,11-13H,3-9H2,1H3,(H,20,22)(H,18,19,21)
InChIKeyVZXYTJXSFZVNMH-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.26
Rot. Bonds4

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

N-(1-adamantyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135414813) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135414813
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-(1-adamantyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H23N3O2S/c1-10-2-14(21)19-16(18-10)23-9-15(22)20-17-6-11-3-12(7-17)5-13(4-11)8-17/h2,11-13H,3-9H2,1H3,(H,20,22)(H,18,19,21)
InChIKeyVZXYTJXSFZVNMH-UHFFFAOYSA-N
XLogP2.26
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-((3s,5s,7s)-adamantan-1-yl)-2-((1-allyl-4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135444462
N-(adamantanylmethyl)-2-(4-hydroxy-6-propylpyrimidin-2-ylthio)acetamide
CID 135403533
N-(2-Adamantan-1-yl-ethyl)-2-(4-hydroxy-6-propyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 135403598
N-[2-(adamantan-1-yl)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 168355161
N-[1-(adamantan-1-yl)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 168355162
N-(3,5-dimethyladamant-1-yl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 168355164
N-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136797618
N-(1-adamantyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 4012185
N-((3s,5s,7s)-adamantan-1-yl)-2-((4-isobutoxy-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 3818927
N-((3s,5s,7s)-adamantan-1-yl)-2-((4-methoxy-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 4594505
1-Adamantyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
CID 7666433
7-[(1-Adamantylamino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7666434

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135414813) is N-(1-adamantyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-(1-adamantyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is VZXYTJXSFZVNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-10-2-14(21)19-16(18-10)23-9-15(22)20-17-6-11-3-12(7-17)5-13(4-11)8-17/h2,11-13H,3-9H2,1H3,(H,20,22)(H,18,19,21).
What are the key properties of N-(1-adamantyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(1-adamantyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 333.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135414813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).