5-bromo-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine

C15H20BrN5O2 — CID 129472627

IUPAC5-bromo-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine
SMILESCC(C)c1noc([C@@H](Nc2ncncc2Br)C2CCOCC2)n1
InChIInChI=1S/C15H20BrN5O2/c1-9(2)13-20-15(23-21-13)12(10-3-5-22-6-4-10)19-14-11(16)7-17-8-18-14/h7-10,12H,3-6H2,1-2H3,(H,17,18,19)/t12-/m0/s1
InChIKeyLVGNEWWLQNITGQ-LBPRGKRZSA-N
MW382.26 g/mol
LogP3.33
Rot. Bonds5

About 5-bromo-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine

5-bromo-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine (PubChem CID 129472627) has the molecular formula C15H20BrN5O2 and a molecular weight of 382.26 g/mol. Its IUPAC name is 5-bromo-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine
PubChem CID129472627
Molecular FormulaC15H20BrN5O2
Molecular Weight382.26 g/mol
Exact Mass381.08
IUPAC Name5-bromo-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine
SMILESCC(C)c1noc([C@@H](Nc2ncncc2Br)C2CCOCC2)n1
InChIInChI=1S/C15H20BrN5O2/c1-9(2)13-20-15(23-21-13)12(10-3-5-22-6-4-10)19-14-11(16)7-17-8-18-14/h7-10,12H,3-6H2,1-2H3,(H,17,18,19)/t12-/m0/s1
InChIKeyLVGNEWWLQNITGQ-LBPRGKRZSA-N
XLogP3.33
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine (CID 129472627) is 5-bromo-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine is CC(C)c1noc([C@@H](Nc2ncncc2Br)C2CCOCC2)n1.
What is the InChIKey of 5-bromo-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine?
The InChIKey is LVGNEWWLQNITGQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20BrN5O2/c1-9(2)13-20-15(23-21-13)12(10-3-5-22-6-4-10)19-14-11(16)7-17-8-18-14/h7-10,12H,3-6H2,1-2H3,(H,17,18,19)/t12-/m0/s1.
What are the key properties of 5-bromo-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine?
5-bromo-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine has a molecular weight of 382.26 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(S)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 129472627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).