5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine

C12H13Br2N5O — CID 165433104

IUPAC5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine
SMILESCOc1nc(N2CC(Cn3cc(Br)cn3)C2)ncc1Br
InChIInChI=1S/C12H13Br2N5O/c1-20-11-10(14)3-15-12(17-11)18-4-8(5-18)6-19-7-9(13)2-16-19/h2-3,7-8H,4-6H2,1H3
InChIKeyCSXWIJOBNYAYPM-UHFFFAOYSA-N
MW403.08 g/mol
LogP2.34
Rot. Bonds4

About 5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine

5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine (PubChem CID 165433104) has the molecular formula C12H13Br2N5O and a molecular weight of 403.08 g/mol. Its IUPAC name is 5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine.

Molecular Properties

Compound Name5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine
PubChem CID165433104
Molecular FormulaC12H13Br2N5O
Molecular Weight403.08 g/mol
Exact Mass400.95
IUPAC Name5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine
SMILESCOc1nc(N2CC(Cn3cc(Br)cn3)C2)ncc1Br
InChIInChI=1S/C12H13Br2N5O/c1-20-11-10(14)3-15-12(17-11)18-4-8(5-18)6-19-7-9(13)2-16-19/h2-3,7-8H,4-6H2,1H3
InChIKeyCSXWIJOBNYAYPM-UHFFFAOYSA-N
XLogP2.34
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.08
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine?
The IUPAC name of 5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine (CID 165433104) is 5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine.
What is the SMILES notation for 5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine?
The canonical SMILES for 5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine is COc1nc(N2CC(Cn3cc(Br)cn3)C2)ncc1Br.
What is the InChIKey of 5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine?
The InChIKey is CSXWIJOBNYAYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N5O/c1-20-11-10(14)3-15-12(17-11)18-4-8(5-18)6-19-7-9(13)2-16-19/h2-3,7-8H,4-6H2,1H3.
What are the key properties of 5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine?
5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine has a molecular weight of 403.08 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine is sourced from PubChem (CID 165433104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).