8-[5-bromo-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

C12H17BrN4O — CID 80846699

IUPAC8-[5-bromo-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCNc1ncc(Br)c(N2C3CCC2CC(O)C3)n1
InChIInChI=1S/C12H17BrN4O/c1-14-12-15-6-10(13)11(16-12)17-7-2-3-8(17)5-9(18)4-7/h6-9,18H,2-5H2,1H3,(H,14,15,16)
InChIKeyLSDDMJQJEJJAPZ-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.77
Rot. Bonds2

About 8-[5-bromo-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

8-[5-bromo-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 80846699) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 8-[5-bromo-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[5-bromo-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID80846699
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name8-[5-bromo-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCNc1ncc(Br)c(N2C3CCC2CC(O)C3)n1
InChIInChI=1S/C12H17BrN4O/c1-14-12-15-6-10(13)11(16-12)17-7-2-3-8(17)5-9(18)4-7/h6-9,18H,2-5H2,1H3,(H,14,15,16)
InChIKeyLSDDMJQJEJJAPZ-UHFFFAOYSA-N
XLogP1.77
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 80846696
8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 166602954
8-[2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 80846082
8-(3,5-dibromo-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 113413775
5-bromo-4-(2-ethyl-5-methylpyrrolidin-1-yl)-N-methylpyrimidin-2-amine
CID 83224305
8-[5-methyl-2-(propylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 80846542
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine
CID 80854580
5-bromo-4-(2,5-dimethylpiperidin-1-yl)-N-methylpyrimidin-2-amine
CID 80847335
5-bromo-4-(2,6-dimethylmorpholin-4-yl)-N-methylpyrimidin-2-amine
CID 80764445
5-bromo-4-(3-cyclopropylpyrazol-1-yl)-N-methylpyrimidin-2-amine
CID 80867881
5-bromo-N-methyl-4-(1-methylpiperidin-4-yl)oxypyrimidin-2-amine
CID 80872210
5-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methylpyrimidin-2-amine
CID 80857185

Frequently Asked Questions

What is the IUPAC name of 8-[5-bromo-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[5-bromo-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol (CID 80846699) is 8-[5-bromo-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[5-bromo-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[5-bromo-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol is CNc1ncc(Br)c(N2C3CCC2CC(O)C3)n1.
What is the InChIKey of 8-[5-bromo-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is LSDDMJQJEJJAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c1-14-12-15-6-10(13)11(16-12)17-7-2-3-8(17)5-9(18)4-7/h6-9,18H,2-5H2,1H3,(H,14,15,16).
What are the key properties of 8-[5-bromo-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?
8-[5-bromo-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 313.20 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-bromo-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 80846699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).