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

C20H29N3O3S — CID 3818927

IUPACN-(1-adamantyl)-2-[[4-(2-methylpropoxy)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC(C)COc1cc(=O)[nH]c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C20H29N3O3S/c1-12(2)10-26-18-6-16(24)21-19(22-18)27-11-17(25)23-20-7-13-3-14(8-20)5-15(4-13)9-20/h6,12-15H,3-5,7-11H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyZCFPYOGBQLHXEQ-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.98
Rot. Bonds7

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

N-(1-adamantyl)-2-[[4-(2-methylpropoxy)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 3818927) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[4-(2-methylpropoxy)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[[4-(2-methylpropoxy)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID3818927
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC NameN-(1-adamantyl)-2-[[4-(2-methylpropoxy)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC(C)COc1cc(=O)[nH]c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C20H29N3O3S/c1-12(2)10-26-18-6-16(24)21-19(22-18)27-11-17(25)23-20-7-13-3-14(8-20)5-15(4-13)9-20/h6,12-15H,3-5,7-11H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyZCFPYOGBQLHXEQ-UHFFFAOYSA-N
XLogP2.98
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-1-adamantyl-2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetamide
CID 135414813
N-((3s,5s,7s)-adamantan-1-yl)-2-((4-methoxy-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 4594505
N-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide
CID 99773763
N-(1-adamantyl)-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 125572580
N-(1-adamantyl)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135531777

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[[4-(2-methylpropoxy)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[[4-(2-methylpropoxy)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 3818927) is N-(1-adamantyl)-2-[[4-(2-methylpropoxy)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[[4-(2-methylpropoxy)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[[4-(2-methylpropoxy)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is CC(C)COc1cc(=O)[nH]c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-(1-adamantyl)-2-[[4-(2-methylpropoxy)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is ZCFPYOGBQLHXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-12(2)10-26-18-6-16(24)21-19(22-18)27-11-17(25)23-20-7-13-3-14(8-20)5-15(4-13)9-20/h6,12-15H,3-5,7-11H2,1-2H3,(H,23,25)(H,21,22,24).
What are the key properties of N-(1-adamantyl)-2-[[4-(2-methylpropoxy)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(1-adamantyl)-2-[[4-(2-methylpropoxy)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 391.54 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[[4-(2-methylpropoxy)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3818927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).