2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione

C13H21N3OS — CID 82457408

IUPAC2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)cc(NCC2CCCO2)[nH]1
InChIInChI=1S/C13H21N3OS/c1-13(2,3)12-15-10(7-11(18)16-12)14-8-9-5-4-6-17-9/h7,9H,4-6,8H2,1-3H3,(H2,14,15,16,18)
InChIKeyUBQMPGHCYOCHBH-UHFFFAOYSA-N
MW267.40 g/mol
LogP3.03
Rot. Bonds3

About 2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione

2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione (PubChem CID 82457408) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
PubChem CID82457408
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)cc(NCC2CCCO2)[nH]1
InChIInChI=1S/C13H21N3OS/c1-13(2,3)12-15-10(7-11(18)16-12)14-8-9-5-4-6-17-9/h7,9H,4-6,8H2,1-3H3,(H2,14,15,16,18)
InChIKeyUBQMPGHCYOCHBH-UHFFFAOYSA-N
XLogP3.03
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(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
2-(oxolan-2-yl)-6-(propan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457585
6-(cyclopropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 82457586

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione (CID 82457408) is 2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione is CC(C)(C)c1nc(=S)cc(NCC2CCCO2)[nH]1.
What is the InChIKey of 2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione?
The InChIKey is UBQMPGHCYOCHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-13(2,3)12-15-10(7-11(18)16-12)14-8-9-5-4-6-17-9/h7,9H,4-6,8H2,1-3H3,(H2,14,15,16,18).
What are the key properties of 2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione?
2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione has a molecular weight of 267.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).