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

C14H21BrN2OS — CID 106479518

IUPAC5-bromo-6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(CC2CCCCO2)nc(=S)c1Br
InChIInChI=1S/C14H21BrN2OS/c1-14(2,3)12-11(15)13(19)17-10(16-12)8-9-6-4-5-7-18-9/h9H,4-8H2,1-3H3,(H,16,17,19)
InChIKeyYYLBXEHQSFRTCE-UHFFFAOYSA-N
MW345.31 g/mol
LogP4.31
Rot. Bonds2

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

5-bromo-6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106479518) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
PubChem CID106479518
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name5-bromo-6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(CC2CCCCO2)nc(=S)c1Br
InChIInChI=1S/C14H21BrN2OS/c1-14(2,3)12-11(15)13(19)17-10(16-12)8-9-6-4-5-7-18-9/h9H,4-8H2,1-3H3,(H,16,17,19)
InChIKeyYYLBXEHQSFRTCE-UHFFFAOYSA-N
XLogP4.31
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 54.31
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

2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475064
2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475319
6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475823
6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476074
5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476597
2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477098
2-(Oxan-2-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477343
6-ethyl-5-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106478102
2-(Oxan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478613
5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106478994
5-bromo-2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479251
5-bromo-2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479301

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione (CID 106479518) is 5-bromo-6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]c(CC2CCCCO2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is YYLBXEHQSFRTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-14(2,3)12-11(15)13(19)17-10(16-12)8-9-6-4-5-7-18-9/h9H,4-8H2,1-3H3,(H,16,17,19).
What are the key properties of 5-bromo-6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 345.31 g/mol, XLogP of 4.31, 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-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).