N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

C14H21N5OS — CID 2708665

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C14H21N5OS/c15-11-8-12(16)19-14(18-11)21-9-13(20)17-7-6-10-4-2-1-3-5-10/h4,8H,1-3,5-7,9H2,(H,17,20)(H4,15,16,18,19)
InChIKeySDHIWTIYIHHGTE-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.74
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (PubChem CID 2708665) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
PubChem CID2708665
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C14H21N5OS/c15-11-8-12(16)19-14(18-11)21-9-13(20)17-7-6-10-4-2-1-3-5-10/h4,8H,1-3,5-7,9H2,(H,17,20)(H4,15,16,18,19)
InChIKeySDHIWTIYIHHGTE-UHFFFAOYSA-N
XLogP1.74
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (CID 2708665) is N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is Nc1cc(N)nc(SCC(=O)NCCC2=CCCCC2)n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The InChIKey is SDHIWTIYIHHGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c15-11-8-12(16)19-14(18-11)21-9-13(20)17-7-6-10-4-2-1-3-5-10/h4,8H,1-3,5-7,9H2,(H,17,20)(H4,15,16,18,19).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide has a molecular weight of 307.42 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2708665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).