N-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

C14H23N5OS — CID 2641696

IUPACN-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)NC2CCCCCCC2)n1
InChIInChI=1S/C14H23N5OS/c15-11-8-12(16)19-14(18-11)21-9-13(20)17-10-6-4-2-1-3-5-7-10/h8,10H,1-7,9H2,(H,17,20)(H4,15,16,18,19)
InChIKeyCVOOWHKODOCNIO-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.96
Rot. Bonds4

About N-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

N-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (PubChem CID 2641696) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is N-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
PubChem CID2641696
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC NameN-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)NC2CCCCCCC2)n1
InChIInChI=1S/C14H23N5OS/c15-11-8-12(16)19-14(18-11)21-9-13(20)17-10-6-4-2-1-3-5-7-10/h8,10H,1-7,9H2,(H,17,20)(H4,15,16,18,19)
InChIKeyCVOOWHKODOCNIO-UHFFFAOYSA-N
XLogP1.96
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 646575
N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 4816593
N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 2708665
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 3173019
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 16305279
2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 652687
N-(cyclopentylcarbamoyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 2641429
N-cycloheptyl-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 1084872
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 4317303
N-(cyclopropylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-propylacetamide
CID 4793032
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 4798205
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 4831614

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (CID 2641696) is N-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is Nc1cc(N)nc(SCC(=O)NC2CCCCCCC2)n1.
What is the InChIKey of N-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The InChIKey is CVOOWHKODOCNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c15-11-8-12(16)19-14(18-11)21-9-13(20)17-10-6-4-2-1-3-5-7-10/h8,10H,1-7,9H2,(H,17,20)(H4,15,16,18,19).
What are the key properties of N-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
N-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide has a molecular weight of 309.44 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2641696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).