5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C12H10Br2N2OS — CID 106480613

IUPAC5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(-c2cccc(Br)c2)nc(=S)c1Br
InChIInChI=1S/C12H10Br2N2OS/c1-17-6-9-10(14)12(18)16-11(15-9)7-3-2-4-8(13)5-7/h2-5H,6H2,1H3,(H,15,16,18)
InChIKeyXTDDQLKWFTYBTO-UHFFFAOYSA-N
MW390.10 g/mol
LogP4.48
Rot. Bonds3

About 5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480613) has the molecular formula C12H10Br2N2OS and a molecular weight of 390.10 g/mol. Its IUPAC name is 5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480613
Molecular FormulaC12H10Br2N2OS
Molecular Weight390.10 g/mol
Exact Mass387.89
IUPAC Name5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(-c2cccc(Br)c2)nc(=S)c1Br
InChIInChI=1S/C12H10Br2N2OS/c1-17-6-9-10(14)12(18)16-11(15-9)7-3-2-4-8(13)5-7/h2-5H,6H2,1H3,(H,15,16,18)
InChIKeyXTDDQLKWFTYBTO-UHFFFAOYSA-N
XLogP4.48
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.10
LogP ≤ 54.48
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-2-(2,6-dimethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 107505170
5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480361
5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479256
5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106479882
methyl 2-(3-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate
CID 61410605
5-bromo-2-[(2,6-dichlorophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480618
5-bromo-2-[(3-chlorophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480727
5-bromo-2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480655
5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione
CID 106479732
5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione
CID 106480528
5-bromo-6-(methoxymethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrimidine-4-thione
CID 106480653
2-(3-fluorophenyl)-5-(methoxymethyl)-4-phenyl-1H-imidazole
CID 59384747

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480613) is 5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(-c2cccc(Br)c2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is XTDDQLKWFTYBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2OS/c1-17-6-9-10(14)12(18)16-11(15-9)7-3-2-4-8(13)5-7/h2-5H,6H2,1H3,(H,15,16,18).
What are the key properties of 5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 390.10 g/mol, XLogP of 4.48, 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-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).