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

C17H23N3O3S — CID 4594505

IUPACN-(1-adamantyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1cc(=O)[nH]c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H23N3O3S/c1-23-15-5-13(21)18-16(19-15)24-9-14(22)20-17-6-10-2-11(7-17)4-12(3-10)8-17/h5,10-12H,2-4,6-9H2,1H3,(H,20,22)(H,18,19,21)
InChIKeyXPOOZZGKPWDPKF-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.96
Rot. Bonds5

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

N-(1-adamantyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 4594505) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID4594505
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-(1-adamantyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1cc(=O)[nH]c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H23N3O3S/c1-23-15-5-13(21)18-16(19-15)24-9-14(22)20-17-6-10-2-11(7-17)4-12(3-10)8-17/h5,10-12H,2-4,6-9H2,1H3,(H,20,22)(H,18,19,21)
InChIKeyXPOOZZGKPWDPKF-UHFFFAOYSA-N
XLogP1.96
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 4594505) is N-(1-adamantyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is COc1cc(=O)[nH]c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-(1-adamantyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is XPOOZZGKPWDPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-23-15-5-13(21)18-16(19-15)24-9-14(22)20-17-6-10-2-11(7-17)4-12(3-10)8-17/h5,10-12H,2-4,6-9H2,1H3,(H,20,22)(H,18,19,21).
What are the key properties of N-(1-adamantyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(1-adamantyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 349.46 g/mol, XLogP of 1.96, 5 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-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4594505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).