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

C9H14BrN3OS — CID 106480668

IUPAC5-bromo-2-[(dimethylamino)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CN(C)C)nc(=S)c1Br
InChIInChI=1S/C9H14BrN3OS/c1-13(2)4-7-11-6(5-14-3)8(10)9(15)12-7/h4-5H2,1-3H3,(H,11,12,15)
InChIKeyASAGDKMNDZAWRS-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.11
Rot. Bonds4

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

5-bromo-2-[(dimethylamino)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480668) has the molecular formula C9H14BrN3OS and a molecular weight of 292.20 g/mol. Its IUPAC name is 5-bromo-2-[(dimethylamino)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[(dimethylamino)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480668
Molecular FormulaC9H14BrN3OS
Molecular Weight292.20 g/mol
Exact Mass291.00
IUPAC Name5-bromo-2-[(dimethylamino)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CN(C)C)nc(=S)c1Br
InChIInChI=1S/C9H14BrN3OS/c1-13(2)4-7-11-6(5-14-3)8(10)9(15)12-7/h4-5H2,1-3H3,(H,11,12,15)
InChIKeyASAGDKMNDZAWRS-UHFFFAOYSA-N
XLogP2.11
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(dimethylamino)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[(dimethylamino)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480668) is 5-bromo-2-[(dimethylamino)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[(dimethylamino)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[(dimethylamino)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(CN(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-[(dimethylamino)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is ASAGDKMNDZAWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3OS/c1-13(2)4-7-11-6(5-14-3)8(10)9(15)12-7/h4-5H2,1-3H3,(H,11,12,15).
What are the key properties of 5-bromo-2-[(dimethylamino)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-[(dimethylamino)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 292.20 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(dimethylamino)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).