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

C15H23BrN2O2S — CID 106480567

IUPAC5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)c(Br)c(COC)[nH]1)C1CCCCC1
InChIInChI=1S/C15H23BrN2O2S/c1-3-20-13(10-7-5-4-6-8-10)14-17-11(9-19-2)12(16)15(21)18-14/h10,13H,3-9H2,1-2H3,(H,17,18,21)
InChIKeyDFTDBZKRDOQQJR-UHFFFAOYSA-N
MW375.33 g/mol
LogP4.71
Rot. Bonds6

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

5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480567) has the molecular formula C15H23BrN2O2S and a molecular weight of 375.33 g/mol. Its IUPAC name is 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480567
Molecular FormulaC15H23BrN2O2S
Molecular Weight375.33 g/mol
Exact Mass374.07
IUPAC Name5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)c(Br)c(COC)[nH]1)C1CCCCC1
InChIInChI=1S/C15H23BrN2O2S/c1-3-20-13(10-7-5-4-6-8-10)14-17-11(9-19-2)12(16)15(21)18-14/h10,13H,3-9H2,1-2H3,(H,17,18,21)
InChIKeyDFTDBZKRDOQQJR-UHFFFAOYSA-N
XLogP4.71
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 54.71
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-[cyclohexyl(ethoxy)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476641
2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477642
2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477792
5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479041
5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479155
5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479294
5-bromo-2-[cyclohexyl(methoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479457
5-bromo-6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione
CID 106479701
5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106479793
5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106479956
5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480061
5-bromo-2-[cyclohexyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480212

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480567) is 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is CCOC(c1nc(=S)c(Br)c(COC)[nH]1)C1CCCCC1.
What is the InChIKey of 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is DFTDBZKRDOQQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S/c1-3-20-13(10-7-5-4-6-8-10)14-17-11(9-19-2)12(16)15(21)18-14/h10,13H,3-9H2,1-2H3,(H,17,18,21).
What are the key properties of 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 375.33 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).