5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione

C12H18BrN3OS — CID 106481103

IUPAC5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(N2CCOCC2)nc(=S)c1Br
InChIInChI=1S/C12H18BrN3OS/c1-8(2)7-9-10(13)11(18)15-12(14-9)16-3-5-17-6-4-16/h8H,3-7H2,1-2H3,(H,14,15,18)
InChIKeyMVKBBSUXFNPUFU-UHFFFAOYSA-N
MW332.27 g/mol
LogP2.94
Rot. Bonds3

About 5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione

5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione (PubChem CID 106481103) has the molecular formula C12H18BrN3OS and a molecular weight of 332.27 g/mol. Its IUPAC name is 5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione
PubChem CID106481103
Molecular FormulaC12H18BrN3OS
Molecular Weight332.27 g/mol
Exact Mass331.04
IUPAC Name5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(N2CCOCC2)nc(=S)c1Br
InChIInChI=1S/C12H18BrN3OS/c1-8(2)7-9-10(13)11(18)15-12(14-9)16-3-5-17-6-4-16/h8H,3-7H2,1-2H3,(H,14,15,18)
InChIKeyMVKBBSUXFNPUFU-UHFFFAOYSA-N
XLogP2.94
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.94
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-morpholin-4-yl-6-propyl-1H-pyrimidine-4-thione
CID 106475115
2-morpholin-4-yl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475372
5-ethyl-6-methyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106476897
6-ethyl-5-methyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106478155
5-bromo-6-methyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106479056
5-bromo-2-morpholin-4-yl-6-propyl-1H-pyrimidine-4-thione
CID 106479306
5-bromo-6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106479570
5-bromo-6-ethyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106479808
5-bromo-6-cyclopropyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106480327
5-bromo-6-(2-methylpropyl)-2-(4-propylmorpholin-2-yl)-1H-pyrimidine-4-thione
CID 106481044
5-bromo-2-(4-methylmorpholin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481184
5-bromo-2-(4-ethylmorpholin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481223

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione (CID 106481103) is 5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione is CC(C)Cc1[nH]c(N2CCOCC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione?
The InChIKey is MVKBBSUXFNPUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3OS/c1-8(2)7-9-10(13)11(18)15-12(14-9)16-3-5-17-6-4-16/h8H,3-7H2,1-2H3,(H,14,15,18).
What are the key properties of 5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione?
5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione has a molecular weight of 332.27 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(2-methylpropyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).