5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione

C11H17BrN2OS — CID 106479655

IUPAC5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione
SMILESCOC(C)c1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C11H17BrN2OS/c1-6(15-5)9-13-8(11(2,3)4)7(12)10(16)14-9/h6H,1-5H3,(H,13,14,16)
InChIKeyBDOIVOCWRRQLLT-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.91
Rot. Bonds2

About 5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione

5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione (PubChem CID 106479655) has the molecular formula C11H17BrN2OS and a molecular weight of 305.24 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione
PubChem CID106479655
Molecular FormulaC11H17BrN2OS
Molecular Weight305.24 g/mol
Exact Mass304.02
IUPAC Name5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione
SMILESCOC(C)c1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C11H17BrN2OS/c1-6(15-5)9-13-8(11(2,3)4)7(12)10(16)14-9/h6H,1-5H3,(H,13,14,16)
InChIKeyBDOIVOCWRRQLLT-UHFFFAOYSA-N
XLogP3.91
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106479593
5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione
CID 106479575
5-(2-hydroxypropan-2-yl)-2-(1-methoxyethyl)-1H-imidazole-4-carboxylic acid
CID 150845253
5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione
CID 106479503
2-(1-methoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478750
5-bromo-4-hydroxy-2-(1-methoxyethyl)-1H-pyrimidin-6-one
CID 79617475
5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106479561
5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106479609
5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione
CID 106480940
5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106480604
5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106479559
5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106479513

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione (CID 106479655) is 5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione is COC(C)c1nc(=S)c(Br)c(C(C)(C)C)[nH]1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione?
The InChIKey is BDOIVOCWRRQLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS/c1-6(15-5)9-13-8(11(2,3)4)7(12)10(16)14-9/h6H,1-5H3,(H,13,14,16).
What are the key properties of 5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione has a molecular weight of 305.24 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).