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

C14H22N4O2S — CID 135475131

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclooctylacetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)NC2CCCCCCC2)n1
InChIInChI=1S/C14H22N4O2S/c15-11-8-12(19)18-14(17-11)21-9-13(20)16-10-6-4-2-1-3-5-7-10/h8,10H,1-7,9H2,(H,16,20)(H3,15,17,18,19)
InChIKeyITHSSJZRCXPZSE-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.67
Rot. Bonds4

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

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclooctylacetamide (PubChem CID 135475131) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclooctylacetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclooctylacetamide
PubChem CID135475131
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclooctylacetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)NC2CCCCCCC2)n1
InChIInChI=1S/C14H22N4O2S/c15-11-8-12(19)18-14(17-11)21-9-13(20)16-10-6-4-2-1-3-5-7-10/h8,10H,1-7,9H2,(H,16,20)(H3,15,17,18,19)
InChIKeyITHSSJZRCXPZSE-UHFFFAOYSA-N
XLogP1.67
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclooctyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135488684
4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135505010
2-[(4-amino-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-cyclohexylpropanamide
CID 135485481
4-amino-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135490319
N-cycloheptyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2364724
N-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 3635556
N-cyclooctyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135497718
N-cycloheptyl-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135527681
2-[(4-amino-6-hydroxypyrimidin-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 135403543
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-cyclohexylacetamide
CID 753425
N-cyclohexyl-2-[(4-hydroxypyrimidin-2-yl)sulfanyl]acetamide
CID 860086
1-[5-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea
CID 136056119

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclooctylacetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclooctylacetamide (CID 135475131) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclooctylacetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclooctylacetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclooctylacetamide is Nc1cc(=O)[nH]c(SCC(=O)NC2CCCCCCC2)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclooctylacetamide?
The InChIKey is ITHSSJZRCXPZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c15-11-8-12(19)18-14(17-11)21-9-13(20)16-10-6-4-2-1-3-5-7-10/h8,10H,1-7,9H2,(H,16,20)(H3,15,17,18,19).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclooctylacetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclooctylacetamide has a molecular weight of 310.42 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclooctylacetamide is sourced from PubChem (CID 135475131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).