5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione

C14H14BrN3OS — CID 106478887

IUPAC5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione
SMILESS=c1nc(N2CCOCC2)[nH]c(-c2ccccc2)c1Br
InChIInChI=1S/C14H14BrN3OS/c15-11-12(10-4-2-1-3-5-10)16-14(17-13(11)20)18-6-8-19-9-7-18/h1-5H,6-9H2,(H,16,17,20)
InChIKeyBAXTZBJOTJAKRH-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.41
Rot. Bonds2

About 5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione

5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione (PubChem CID 106478887) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione
PubChem CID106478887
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione
SMILESS=c1nc(N2CCOCC2)[nH]c(-c2ccccc2)c1Br
InChIInChI=1S/C14H14BrN3OS/c15-11-12(10-4-2-1-3-5-10)16-14(17-13(11)20)18-6-8-19-9-7-18/h1-5H,6-9H2,(H,16,17,20)
InChIKeyBAXTZBJOTJAKRH-UHFFFAOYSA-N
XLogP3.41
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.41
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-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione (CID 106478887) is 5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione is S=c1nc(N2CCOCC2)[nH]c(-c2ccccc2)c1Br.
What is the InChIKey of 5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione?
The InChIKey is BAXTZBJOTJAKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c15-11-12(10-4-2-1-3-5-10)16-14(17-13(11)20)18-6-8-19-9-7-18/h1-5H,6-9H2,(H,16,17,20).
What are the key properties of 5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione?
5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione has a molecular weight of 352.26 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).