6-(5-hydroxypentylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione

C11H19N3O2S — CID 82457459

IUPAC6-(5-hydroxypentylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(NCCCCCO)[nH]1
InChIInChI=1S/C11H19N3O2S/c1-16-8-10-13-9(7-11(17)14-10)12-5-3-2-4-6-15/h7,15H,2-6,8H2,1H3,(H2,12,13,14,17)
InChIKeyVBARQLYBCIIMCA-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.86
Rot. Bonds8

About 6-(5-hydroxypentylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione

6-(5-hydroxypentylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 82457459) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 6-(5-hydroxypentylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(5-hydroxypentylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID82457459
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name6-(5-hydroxypentylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(NCCCCCO)[nH]1
InChIInChI=1S/C11H19N3O2S/c1-16-8-10-13-9(7-11(17)14-10)12-5-3-2-4-6-15/h7,15H,2-6,8H2,1H3,(H2,12,13,14,17)
InChIKeyVBARQLYBCIIMCA-UHFFFAOYSA-N
XLogP1.86
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-hydroxypentylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(5-hydroxypentylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione (CID 82457459) is 6-(5-hydroxypentylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(5-hydroxypentylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(5-hydroxypentylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1nc(=S)cc(NCCCCCO)[nH]1.
What is the InChIKey of 6-(5-hydroxypentylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is VBARQLYBCIIMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-16-8-10-13-9(7-11(17)14-10)12-5-3-2-4-6-15/h7,15H,2-6,8H2,1H3,(H2,12,13,14,17).
What are the key properties of 6-(5-hydroxypentylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
6-(5-hydroxypentylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 257.36 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-hydroxypentylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).