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

C16H22N4O2S — CID 135531777

IUPACN-(1-adamantyl)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C16H22N4O2S/c17-12-4-13(21)19-15(18-12)23-8-14(22)20-16-5-9-1-10(6-16)3-11(2-9)7-16/h4,9-11H,1-3,5-8H2,(H,20,22)(H3,17,18,19,21)
InChIKeyQSBZLFIIWVSEHL-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.53
Rot. Bonds4

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

N-(1-adamantyl)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135531777) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135531777
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC NameN-(1-adamantyl)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C16H22N4O2S/c17-12-4-13(21)19-15(18-12)23-8-14(22)20-16-5-9-1-10(6-16)3-11(2-9)7-16/h4,9-11H,1-3,5-8H2,(H,20,22)(H3,17,18,19,21)
InChIKeyQSBZLFIIWVSEHL-UHFFFAOYSA-N
XLogP1.53
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135531777) is N-(1-adamantyl)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Nc1cc(=O)[nH]c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-(1-adamantyl)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is QSBZLFIIWVSEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c17-12-4-13(21)19-15(18-12)23-8-14(22)20-16-5-9-1-10(6-16)3-11(2-9)7-16/h4,9-11H,1-3,5-8H2,(H,20,22)(H3,17,18,19,21).
What are the key properties of N-(1-adamantyl)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(1-adamantyl)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 334.45 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135531777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).