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

C8H13N3OS — CID 135444121

IUPAC4-amino-2-butylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C8H13N3OS/c1-2-3-4-13-8-10-6(9)5-7(12)11-8/h5H,2-4H2,1H3,(H3,9,10,11,12)
InChIKeyBYKCMDUPGDVVKB-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.24
Rot. Bonds4

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

4-amino-2-butylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135444121) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 4-amino-2-butylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-butylsulfanyl-1H-pyrimidin-6-one
PubChem CID135444121
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name4-amino-2-butylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C8H13N3OS/c1-2-3-4-13-8-10-6(9)5-7(12)11-8/h5H,2-4H2,1H3,(H3,9,10,11,12)
InChIKeyBYKCMDUPGDVVKB-UHFFFAOYSA-N
XLogP1.24
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.24
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-butylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-butylsulfanyl-1H-pyrimidin-6-one (CID 135444121) is 4-amino-2-butylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-butylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-butylsulfanyl-1H-pyrimidin-6-one is CCCCSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 4-amino-2-butylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is BYKCMDUPGDVVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-2-3-4-13-8-10-6(9)5-7(12)11-8/h5H,2-4H2,1H3,(H3,9,10,11,12).
What are the key properties of 4-amino-2-butylsulfanyl-1H-pyrimidin-6-one?
4-amino-2-butylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 199.28 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135444121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).