2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one

C13H23N3OS — CID 64611357

IUPAC2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one
SMILESCCCNC(C)CCCCSc1nccc(=O)[nH]1
InChIInChI=1S/C13H23N3OS/c1-3-8-14-11(2)6-4-5-10-18-13-15-9-7-12(17)16-13/h7,9,11,14H,3-6,8,10H2,1-2H3,(H,15,16,17)
InChIKeyLOAGJAHGMNWXFF-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.42
Rot. Bonds9

About 2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one

2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 64611357) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one
PubChem CID64611357
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one
SMILESCCCNC(C)CCCCSc1nccc(=O)[nH]1
InChIInChI=1S/C13H23N3OS/c1-3-8-14-11(2)6-4-5-10-18-13-15-9-7-12(17)16-13/h7,9,11,14H,3-6,8,10H2,1-2H3,(H,15,16,17)
InChIKeyLOAGJAHGMNWXFF-UHFFFAOYSA-N
XLogP2.42
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one (CID 64611357) is 2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one is CCCNC(C)CCCCSc1nccc(=O)[nH]1.
What is the InChIKey of 2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is LOAGJAHGMNWXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-3-8-14-11(2)6-4-5-10-18-13-15-9-7-12(17)16-13/h7,9,11,14H,3-6,8,10H2,1-2H3,(H,15,16,17).
What are the key properties of 2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one?
2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 269.41 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 64611357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).