N-cyclooctyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C14H23N5O2S — CID 135755900

IUPACN-cyclooctyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESNc1nc(SCC(=O)NC2CCCCCCC2)[nH]c(=O)c1N
InChIInChI=1S/C14H23N5O2S/c15-11-12(16)18-14(19-13(11)21)22-8-10(20)17-9-6-4-2-1-3-5-7-9/h9H,1-8,15H2,(H,17,20)(H3,16,18,19,21)
InChIKeyGGAWNAYFJQFIIG-UHFFFAOYSA-N
MW325.44 g/mol
LogP1.26
Rot. Bonds4

About N-cyclooctyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-cyclooctyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135755900) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is N-cyclooctyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclooctyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135755900
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC NameN-cyclooctyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESNc1nc(SCC(=O)NC2CCCCCCC2)[nH]c(=O)c1N
InChIInChI=1S/C14H23N5O2S/c15-11-12(16)18-14(19-13(11)21)22-8-10(20)17-9-6-4-2-1-3-5-7-9/h9H,1-8,15H2,(H,17,20)(H3,16,18,19,21)
InChIKeyGGAWNAYFJQFIIG-UHFFFAOYSA-N
XLogP1.26
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-cyclooctyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135755900) is N-cyclooctyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-cyclooctyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-cyclooctyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Nc1nc(SCC(=O)NC2CCCCCCC2)[nH]c(=O)c1N.
What is the InChIKey of N-cyclooctyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is GGAWNAYFJQFIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2S/c15-11-12(16)18-14(19-13(11)21)22-8-10(20)17-9-6-4-2-1-3-5-7-9/h9H,1-8,15H2,(H,17,20)(H3,16,18,19,21).
What are the key properties of N-cyclooctyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-cyclooctyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 325.44 g/mol, XLogP of 1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135755900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).