6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione

C14H22N2O2S — CID 106475864

IUPAC6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)cc(C(C)(C)C)[nH]2)CCOCC1
InChIInChI=1S/C14H22N2O2S/c1-13(2,3)10-9-11(19)16-12(15-10)14(17-4)5-7-18-8-6-14/h9H,5-8H2,1-4H3,(H,15,16,19)
InChIKeyHHDLJNBZVUGUOP-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.09
Rot. Bonds2

About 6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione (PubChem CID 106475864) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione
PubChem CID106475864
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)cc(C(C)(C)C)[nH]2)CCOCC1
InChIInChI=1S/C14H22N2O2S/c1-13(2,3)10-9-11(19)16-12(15-10)14(17-4)5-7-18-8-6-14/h9H,5-8H2,1-4H3,(H,15,16,19)
InChIKeyHHDLJNBZVUGUOP-UHFFFAOYSA-N
XLogP3.09
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyoxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475102
2-(3-ethoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475174
2-(4-ethoxyoxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475215
2-(4-methoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475358
2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475428
2-(4-ethoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475469
2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475618
2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475720
6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione
CID 106475824
6-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
CID 106475845
6-tert-butyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione
CID 106475849
6-tert-butyl-2-(2-ethoxybutan-2-yl)-1H-pyrimidine-4-thione
CID 106475851

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione (CID 106475864) is 6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione is COC1(c2nc(=S)cc(C(C)(C)C)[nH]2)CCOCC1.
What is the InChIKey of 6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione?
The InChIKey is HHDLJNBZVUGUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-13(2,3)10-9-11(19)16-12(15-10)14(17-4)5-7-18-8-6-14/h9H,5-8H2,1-4H3,(H,15,16,19).
What are the key properties of 6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione has a molecular weight of 282.41 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).