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

C14H16BrN3S — CID 106479686

IUPAC5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
SMILESCc1ccnc(-c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)c1
InChIInChI=1S/C14H16BrN3S/c1-8-5-6-16-9(7-8)12-17-11(14(2,3)4)10(15)13(19)18-12/h5-7H,1-4H3,(H,17,18,19)
InChIKeyTWPXENWFGZDCAN-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.57
Rot. Bonds1

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

5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione (PubChem CID 106479686) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
PubChem CID106479686
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC Name5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
SMILESCc1ccnc(-c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)c1
InChIInChI=1S/C14H16BrN3S/c1-8-5-6-16-9(7-8)12-17-11(14(2,3)4)10(15)13(19)18-12/h5-7H,1-4H3,(H,17,18,19)
InChIKeyTWPXENWFGZDCAN-UHFFFAOYSA-N
XLogP4.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.57
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-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106479559
6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
CID 106476250
5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione
CID 106479575
5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione
CID 106850663
5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione
CID 106479503
5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione
CID 106482123
5-methyl-2-(4-methyl-2-pyridinyl)-3H-imidazo[4,5-c]pyridin-5-ium
CID 15083163
5-bromo-6-methyl-2-pyrazin-2-yl-1H-pyrimidine-4-thione
CID 106479090
tris(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium(2+)
CID 154828609
copper;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine)
CID 23557697
4-methyl-2-(4-methyl-2-pyridinyl)pyridine;oxovanadium
CID 139924983
5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106479609

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione (CID 106479686) is 5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione is Cc1ccnc(-c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)c1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione?
The InChIKey is TWPXENWFGZDCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c1-8-5-6-16-9(7-8)12-17-11(14(2,3)4)10(15)13(19)18-12/h5-7H,1-4H3,(H,17,18,19).
What are the key properties of 5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione has a molecular weight of 338.27 g/mol, XLogP of 4.57, 1 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-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).