5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

C15H22BrN3S — CID 106480058

IUPAC5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(C2CC3CCC(C2)N3C)nc(=S)c1Br
InChIInChI=1S/C15H22BrN3S/c1-8(2)13-12(16)15(20)18-14(17-13)9-6-10-4-5-11(7-9)19(10)3/h8-11H,4-7H2,1-3H3,(H,17,18,20)
InChIKeySEDDLRIPDWJQAV-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.37
Rot. Bonds2

About 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480058) has the molecular formula C15H22BrN3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106480058
Molecular FormulaC15H22BrN3S
Molecular Weight356.33 g/mol
Exact Mass355.07
IUPAC Name5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(C2CC3CCC(C2)N3C)nc(=S)c1Br
InChIInChI=1S/C15H22BrN3S/c1-8(2)13-12(16)15(20)18-14(17-13)9-6-10-4-5-11(7-9)19(10)3/h8-11H,4-7H2,1-3H3,(H,17,18,20)
InChIKeySEDDLRIPDWJQAV-UHFFFAOYSA-N
XLogP4.37
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106479561
5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480007
5-bromo-6-propan-2-yl-2-(4-propylmorpholin-2-yl)-1H-pyrimidine-4-thione
CID 106480010
5-bromo-2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480009
5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106479093
4-amino-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923762
5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480222
5-ethyl-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923770
5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106482090
5-bromo-2-(1-chloroethyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480349
5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione
CID 106479972
5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480116

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106480058) is 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1[nH]c(C2CC3CCC(C2)N3C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is SEDDLRIPDWJQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S/c1-8(2)13-12(16)15(20)18-14(17-13)9-6-10-4-5-11(7-9)19(10)3/h8-11H,4-7H2,1-3H3,(H,17,18,20).
What are the key properties of 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 356.33 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).