2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione

C13H13BrN2OS — CID 106477795

IUPAC2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(Cc2cccc(Br)c2)[nH]1
InChIInChI=1S/C13H13BrN2OS/c1-17-8-11-7-13(18)16-12(15-11)6-9-3-2-4-10(14)5-9/h2-5,7H,6,8H2,1H3,(H,15,16,18)
InChIKeyHPPHUBVCTKTTLK-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.64
Rot. Bonds4

About 2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477795) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477795
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(Cc2cccc(Br)c2)[nH]1
InChIInChI=1S/C13H13BrN2OS/c1-17-8-11-7-13(18)16-12(15-11)6-9-3-2-4-10(14)5-9/h2-5,7H,6,8H2,1H3,(H,15,16,18)
InChIKeyHPPHUBVCTKTTLK-UHFFFAOYSA-N
XLogP3.64
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.64
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-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione
CID 106476023
2-[(3-methoxyphenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475240
6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
CID 106477616
5-bromo-2-[(3-chlorophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480727
6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106519411
2-[(3-bromophenyl)methyl]-6-methyl-1H-imidazo[4,5-b]pyridine
CID 79795297
6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106476052
2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475779
5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479173
2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine
CID 63690491
6-(2-methoxy-3,4-dimethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106523194
2-[(3-bromophenyl)methyl]-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine
CID 79822052

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477795) is 2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(Cc2cccc(Br)c2)[nH]1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is HPPHUBVCTKTTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-17-8-11-7-13(18)16-12(15-11)6-9-3-2-4-10(14)5-9/h2-5,7H,6,8H2,1H3,(H,15,16,18).
What are the key properties of 2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 325.23 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).