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

C14H16BrN3S — CID 106479503

IUPAC5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(Cc2ccncc2)nc(=S)c1Br
InChIInChI=1S/C14H16BrN3S/c1-14(2,3)12-11(15)13(19)18-10(17-12)8-9-4-6-16-7-5-9/h4-7H,8H2,1-3H3,(H,17,18,19)
InChIKeyWBEOGWQERNWLGL-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.18
Rot. Bonds2

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

5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106479503) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione
PubChem CID106479503
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC Name5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(Cc2ccncc2)nc(=S)c1Br
InChIInChI=1S/C14H16BrN3S/c1-14(2,3)12-11(15)13(19)18-10(17-12)8-9-4-6-16-7-5-9/h4-7H,8H2,1-3H3,(H,17,18,19)
InChIKeyWBEOGWQERNWLGL-UHFFFAOYSA-N
XLogP4.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.18
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-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106479609
5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
CID 106479686
5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481200
5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione
CID 106479655
5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481239
5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106479559
5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479199
5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479173
5-bromo-6-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-4-thione
CID 106480285
5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106479593
5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106480403
5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione
CID 106482214

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione (CID 106479503) is 5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]c(Cc2ccncc2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is WBEOGWQERNWLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c1-14(2,3)12-11(15)13(19)18-10(17-12)8-9-4-6-16-7-5-9/h4-7H,8H2,1-3H3,(H,17,18,19).
What are the key properties of 5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 338.27 g/mol, XLogP of 4.18, 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-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).