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

C15H23N5OS — CID 4816593

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C15H23N5OS/c1-10(22-15-19-12(16)9-13(17)20-15)14(21)18-8-7-11-5-3-2-4-6-11/h5,9-10H,2-4,6-8H2,1H3,(H,18,21)(H4,16,17,19,20)
InChIKeyXRPAVSVALQCSOL-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.13
Rot. Bonds6

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

N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide (PubChem CID 4816593) has the molecular formula C15H23N5OS and a molecular weight of 321.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
PubChem CID4816593
Molecular FormulaC15H23N5OS
Molecular Weight321.45 g/mol
Exact Mass321.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C15H23N5OS/c1-10(22-15-19-12(16)9-13(17)20-15)14(21)18-8-7-11-5-3-2-4-6-11/h5,9-10H,2-4,6-8H2,1H3,(H,18,21)(H4,16,17,19,20)
InChIKeyXRPAVSVALQCSOL-UHFFFAOYSA-N
XLogP2.13
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.13
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)sulfanylpropanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide (CID 4816593) is N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide is CC(Sc1nc(N)cc(N)n1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is XRPAVSVALQCSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5OS/c1-10(22-15-19-12(16)9-13(17)20-15)14(21)18-8-7-11-5-3-2-4-6-11/h5,9-10H,2-4,6-8H2,1H3,(H,18,21)(H4,16,17,19,20).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 321.45 g/mol, XLogP of 2.13, 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)sulfanylpropanamide is sourced from PubChem (CID 4816593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).