6-(hexylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione

C12H21N3OS — CID 82457434

IUPAC6-(hexylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCCCCCNc1cc(=S)nc(COC)[nH]1
InChIInChI=1S/C12H21N3OS/c1-3-4-5-6-7-13-10-8-12(17)15-11(14-10)9-16-2/h8H,3-7,9H2,1-2H3,(H2,13,14,15,17)
InChIKeyCLMPGOQXDRJSDB-UHFFFAOYSA-N
MW255.39 g/mol
LogP3.28
Rot. Bonds8

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

6-(hexylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 82457434) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 6-(hexylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(hexylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID82457434
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name6-(hexylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCCCCCNc1cc(=S)nc(COC)[nH]1
InChIInChI=1S/C12H21N3OS/c1-3-4-5-6-7-13-10-8-12(17)15-11(14-10)9-16-2/h8H,3-7,9H2,1-2H3,(H2,13,14,15,17)
InChIKeyCLMPGOQXDRJSDB-UHFFFAOYSA-N
XLogP3.28
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(hexylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(hexylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione (CID 82457434) is 6-(hexylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(hexylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(hexylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione is CCCCCCNc1cc(=S)nc(COC)[nH]1.
What is the InChIKey of 6-(hexylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is CLMPGOQXDRJSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-3-4-5-6-7-13-10-8-12(17)15-11(14-10)9-16-2/h8H,3-7,9H2,1-2H3,(H2,13,14,15,17).
What are the key properties of 6-(hexylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
6-(hexylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 255.39 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hexylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).