2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione

C12H12BrN3S — CID 106478101

IUPAC2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2ncccc2Br)nc(=S)c1C
InChIInChI=1S/C12H12BrN3S/c1-3-9-7(2)12(17)16-11(15-9)10-8(13)5-4-6-14-10/h4-6H,3H2,1-2H3,(H,15,16,17)
InChIKeyUMFWIGXYMZTQDR-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.83
Rot. Bonds2

About 2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione

2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106478101) has the molecular formula C12H12BrN3S and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
PubChem CID106478101
Molecular FormulaC12H12BrN3S
Molecular Weight310.22 g/mol
Exact Mass308.99
IUPAC Name2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2ncccc2Br)nc(=S)c1C
InChIInChI=1S/C12H12BrN3S/c1-3-9-7(2)12(17)16-11(15-9)10-8(13)5-4-6-14-10/h4-6H,3H2,1-2H3,(H,15,16,17)
InChIKeyUMFWIGXYMZTQDR-UHFFFAOYSA-N
XLogP3.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.83
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-(3-bromo-2-pyridinyl)-4-ethyl-1H-pyrimidin-6-one
CID 136715411
5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
CID 106476755
2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476709
6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106478199
2-(3-bromo-2-pyridinyl)-4-propyl-1H-pyrimidin-6-one
CID 136715409
2-(3-bromo-2-pyridinyl)-5-methyl-4-phenyl-1H-pyrimidin-6-one
CID 136764381
2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478294
6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione
CID 106478144
2-(3-bromo-2-pyridinyl)-3-ethylpyridine
CID 167433763
5-bromo-2-(3-bromo-2-pyridinyl)-6-fluoro-1H-benzimidazole
CID 107519609
5-bromo-2-(3-bromo-2-pyridinyl)-4-tert-butyl-1H-pyrimidin-6-one
CID 136715427
5-bromo-2-(3-bromo-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136999475

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione (CID 106478101) is 2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione is CCc1[nH]c(-c2ncccc2Br)nc(=S)c1C.
What is the InChIKey of 2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is UMFWIGXYMZTQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S/c1-3-9-7(2)12(17)16-11(15-9)10-8(13)5-4-6-14-10/h4-6H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 310.22 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-pyridinyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).