5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione

C13H13BrN2OS — CID 106479173

IUPAC5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCOc1cccc(Cc2nc(=S)c(Br)c(C)[nH]2)c1
InChIInChI=1S/C13H13BrN2OS/c1-8-12(14)13(18)16-11(15-8)7-9-4-3-5-10(6-9)17-2/h3-6H,7H2,1-2H3,(H,15,16,18)
InChIKeyJASFJLZPGJFDCK-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.81
Rot. Bonds3

About 5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione

5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479173) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479173
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCOc1cccc(Cc2nc(=S)c(Br)c(C)[nH]2)c1
InChIInChI=1S/C13H13BrN2OS/c1-8-12(14)13(18)16-11(15-8)7-9-4-3-5-10(6-9)17-2/h3-6H,7H2,1-2H3,(H,15,16,18)
InChIKeyJASFJLZPGJFDCK-UHFFFAOYSA-N
XLogP3.81
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.81
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-methoxyphenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475240
6-methoxy-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole
CID 65017876
5-bromo-2-[(3-chlorophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480727
5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481239
5-methoxy-2-[(3-methoxyphenyl)methyl]-1H-imidazo[4,5-b]pyridine
CID 65483071
2-bromo-6-[(3-methoxyphenyl)methyl]pyridine
CID 54045863
[2-[(3-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]methanamine
CID 79004539
3-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazole
CID 82076606
4-cyclopropyl-2-[(3-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 135975552
4-cyclopentyl-2-[(3-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 136729467
2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 62950738
2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477795

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione (CID 106479173) is 5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione is COc1cccc(Cc2nc(=S)c(Br)c(C)[nH]2)c1.
What is the InChIKey of 5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is JASFJLZPGJFDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-8-12(14)13(18)16-11(15-8)7-9-4-3-5-10(6-9)17-2/h3-6H,7H2,1-2H3,(H,15,16,18).
What are the key properties of 5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 325.23 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).