6-(hexylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione

C14H23N3OS — CID 82457587

IUPAC6-(hexylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
SMILESCCCCCCNc1cc(=S)nc(C2CCCO2)[nH]1
InChIInChI=1S/C14H23N3OS/c1-2-3-4-5-8-15-12-10-13(19)17-14(16-12)11-7-6-9-18-11/h10-11H,2-9H2,1H3,(H2,15,16,17,19)
InChIKeyCZXFWLFZHYWBPD-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.98
Rot. Bonds7

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

6-(hexylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 82457587) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 6-(hexylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(hexylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
PubChem CID82457587
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name6-(hexylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
SMILESCCCCCCNc1cc(=S)nc(C2CCCO2)[nH]1
InChIInChI=1S/C14H23N3OS/c1-2-3-4-5-8-15-12-10-13(19)17-14(16-12)11-7-6-9-18-11/h10-11H,2-9H2,1H3,(H2,15,16,17,19)
InChIKeyCZXFWLFZHYWBPD-UHFFFAOYSA-N
XLogP3.98
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.98
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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Related Compounds

6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457111
2-methyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457174
2-ethyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457236
6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457297
6-(oxolan-2-ylmethylamino)-2-propyl-1H-pyrimidine-4-thione
CID 82457354
2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457408
6-(hexylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 82457434
2-(methoxymethyl)-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457463
2-cyclopropyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457521
2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457570
6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 82457583
6-(ethylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 82457584

Frequently Asked Questions

What is the IUPAC name of 6-(hexylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(hexylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione (CID 82457587) is 6-(hexylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(hexylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(hexylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione is CCCCCCNc1cc(=S)nc(C2CCCO2)[nH]1.
What is the InChIKey of 6-(hexylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is CZXFWLFZHYWBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-2-3-4-5-8-15-12-10-13(19)17-14(16-12)11-7-6-9-18-11/h10-11H,2-9H2,1H3,(H2,15,16,17,19).
What are the key properties of 6-(hexylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
6-(hexylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 281.42 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hexylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).