4-amino-2-heptylsulfanyl-1H-pyrimidin-6-one

C11H19N3OS — CID 135412290

IUPAC4-amino-2-heptylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C11H19N3OS/c1-2-3-4-5-6-7-16-11-13-9(12)8-10(15)14-11/h8H,2-7H2,1H3,(H3,12,13,14,15)
InChIKeyHSQQNLBVOVGTFS-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.41
Rot. Bonds7

About 4-amino-2-heptylsulfanyl-1H-pyrimidin-6-one

4-amino-2-heptylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135412290) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-amino-2-heptylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-heptylsulfanyl-1H-pyrimidin-6-one
PubChem CID135412290
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name4-amino-2-heptylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C11H19N3OS/c1-2-3-4-5-6-7-16-11-13-9(12)8-10(15)14-11/h8H,2-7H2,1H3,(H3,12,13,14,15)
InChIKeyHSQQNLBVOVGTFS-UHFFFAOYSA-N
XLogP2.41
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.41
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 4-amino-2-heptylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-heptylsulfanyl-1H-pyrimidin-6-one (CID 135412290) is 4-amino-2-heptylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-heptylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-heptylsulfanyl-1H-pyrimidin-6-one is CCCCCCCSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 4-amino-2-heptylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is HSQQNLBVOVGTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-2-3-4-5-6-7-16-11-13-9(12)8-10(15)14-11/h8H,2-7H2,1H3,(H3,12,13,14,15).
What are the key properties of 4-amino-2-heptylsulfanyl-1H-pyrimidin-6-one?
4-amino-2-heptylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 241.36 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-heptylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135412290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).