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

C8H12BrN3OS — CID 106480534

IUPAC5-bromo-2-(dimethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(N(C)C)nc(=S)c1Br
InChIInChI=1S/C8H12BrN3OS/c1-12(2)8-10-5(4-13-3)6(9)7(14)11-8/h4H2,1-3H3,(H,10,11,14)
InChIKeyNLRNYHXCFHWTGR-UHFFFAOYSA-N
MW278.18 g/mol
LogP2.11
Rot. Bonds3

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

5-bromo-2-(dimethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480534) has the molecular formula C8H12BrN3OS and a molecular weight of 278.18 g/mol. Its IUPAC name is 5-bromo-2-(dimethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(dimethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480534
Molecular FormulaC8H12BrN3OS
Molecular Weight278.18 g/mol
Exact Mass276.99
IUPAC Name5-bromo-2-(dimethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(N(C)C)nc(=S)c1Br
InChIInChI=1S/C8H12BrN3OS/c1-12(2)8-10-5(4-13-3)6(9)7(14)11-8/h4H2,1-3H3,(H,10,11,14)
InChIKeyNLRNYHXCFHWTGR-UHFFFAOYSA-N
XLogP2.11
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477608
5-bromo-6-methyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106479056
5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106480509
5-bromo-6-(methoxymethyl)-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106480510
5-bromo-6-(methoxymethyl)-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106480535
5-bromo-6-(methoxymethyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106480579
5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480615
5-bromo-2-(diethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480654
5-bromo-2-[(dimethylamino)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480668

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(dimethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(dimethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480534) is 5-bromo-2-(dimethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(dimethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(dimethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(N(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(dimethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is NLRNYHXCFHWTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3OS/c1-12(2)8-10-5(4-13-3)6(9)7(14)11-8/h4H2,1-3H3,(H,10,11,14).
What are the key properties of 5-bromo-2-(dimethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-(dimethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 278.18 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(dimethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).