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

C12H18BrN3OS — CID 106479570

IUPAC5-bromo-6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(N2CCOCC2)nc(=S)c1Br
InChIInChI=1S/C12H18BrN3OS/c1-12(2,3)9-8(13)10(18)15-11(14-9)16-4-6-17-7-5-16/h4-7H2,1-3H3,(H,14,15,18)
InChIKeyPBAWEOWTROUCRR-UHFFFAOYSA-N
MW332.27 g/mol
LogP3.04
Rot. Bonds1

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

5-bromo-6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione (PubChem CID 106479570) has the molecular formula C12H18BrN3OS and a molecular weight of 332.27 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
PubChem CID106479570
Molecular FormulaC12H18BrN3OS
Molecular Weight332.27 g/mol
Exact Mass331.04
IUPAC Name5-bromo-6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(N2CCOCC2)nc(=S)c1Br
InChIInChI=1S/C12H18BrN3OS/c1-12(2,3)9-8(13)10(18)15-11(14-9)16-4-6-17-7-5-16/h4-7H2,1-3H3,(H,14,15,18)
InChIKeyPBAWEOWTROUCRR-UHFFFAOYSA-N
XLogP3.04
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 53.04
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-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione (CID 106479570) is 5-bromo-6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]c(N2CCOCC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione?
The InChIKey is PBAWEOWTROUCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3OS/c1-12(2,3)9-8(13)10(18)15-11(14-9)16-4-6-17-7-5-16/h4-7H2,1-3H3,(H,14,15,18).
What are the key properties of 5-bromo-6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione has a molecular weight of 332.27 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).