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

C14H15BrN2O2S — CID 106480528

IUPAC5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C(OC)c2ccccc2)nc(=S)c1Br
InChIInChI=1S/C14H15BrN2O2S/c1-18-8-10-11(15)14(20)17-13(16-10)12(19-2)9-6-4-3-5-7-9/h3-7,12H,8H2,1-2H3,(H,16,17,20)
InChIKeyYBKDPRGUUINNQI-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.78
Rot. Bonds5

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

5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione (PubChem CID 106480528) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione
PubChem CID106480528
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C(OC)c2ccccc2)nc(=S)c1Br
InChIInChI=1S/C14H15BrN2O2S/c1-18-8-10-11(15)14(20)17-13(16-10)12(19-2)9-6-4-3-5-7-9/h3-7,12H,8H2,1-2H3,(H,16,17,20)
InChIKeyYBKDPRGUUINNQI-UHFFFAOYSA-N
XLogP3.78
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.78
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-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione (CID 106480528) is 5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione is COCc1[nH]c(C(OC)c2ccccc2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione?
The InChIKey is YBKDPRGUUINNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-18-8-10-11(15)14(20)17-13(16-10)12(19-2)9-6-4-3-5-7-9/h3-7,12H,8H2,1-2H3,(H,16,17,20).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione has a molecular weight of 355.26 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).