6-(3-ethoxypropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione

C13H21N3O2S — CID 82457595

IUPAC6-(3-ethoxypropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
SMILESCCOCCCNc1cc(=S)nc(C2CCCO2)[nH]1
InChIInChI=1S/C13H21N3O2S/c1-2-17-7-4-6-14-11-9-12(19)16-13(15-11)10-5-3-8-18-10/h9-10H,2-8H2,1H3,(H2,14,15,16,19)
InChIKeyQRJXBCALYLACFB-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.83
Rot. Bonds7

About 6-(3-ethoxypropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione

6-(3-ethoxypropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 82457595) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 6-(3-ethoxypropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3-ethoxypropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
PubChem CID82457595
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name6-(3-ethoxypropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
SMILESCCOCCCNc1cc(=S)nc(C2CCCO2)[nH]1
InChIInChI=1S/C13H21N3O2S/c1-2-17-7-4-6-14-11-9-12(19)16-13(15-11)10-5-3-8-18-10/h9-10H,2-8H2,1H3,(H2,14,15,16,19)
InChIKeyQRJXBCALYLACFB-UHFFFAOYSA-N
XLogP2.83
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
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-(3-ethoxypropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3-ethoxypropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione (CID 82457595) is 6-(3-ethoxypropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3-ethoxypropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3-ethoxypropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione is CCOCCCNc1cc(=S)nc(C2CCCO2)[nH]1.
What is the InChIKey of 6-(3-ethoxypropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is QRJXBCALYLACFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-2-17-7-4-6-14-11-9-12(19)16-13(15-11)10-5-3-8-18-10/h9-10H,2-8H2,1H3,(H2,14,15,16,19).
What are the key properties of 6-(3-ethoxypropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
6-(3-ethoxypropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 283.40 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxypropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).