2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine

C12H14BrN5 — CID 154575486

IUPAC2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine
SMILESCc1ccnc(N2CC(Cn3cc(Br)cn3)C2)n1
InChIInChI=1S/C12H14BrN5/c1-9-2-3-14-12(16-9)17-5-10(6-17)7-18-8-11(13)4-15-18/h2-4,8,10H,5-7H2,1H3
InChIKeyOQDZXWLNWOMVES-UHFFFAOYSA-N
MW308.18 g/mol
LogP1.88
Rot. Bonds3

About 2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine

2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine (PubChem CID 154575486) has the molecular formula C12H14BrN5 and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine
PubChem CID154575486
Molecular FormulaC12H14BrN5
Molecular Weight308.18 g/mol
Exact Mass307.04
IUPAC Name2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine
SMILESCc1ccnc(N2CC(Cn3cc(Br)cn3)C2)n1
InChIInChI=1S/C12H14BrN5/c1-9-2-3-14-12(16-9)17-5-10(6-17)7-18-8-11(13)4-15-18/h2-4,8,10H,5-7H2,1H3
InChIKeyOQDZXWLNWOMVES-UHFFFAOYSA-N
XLogP1.88
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]pyrimidine
CID 171701827
5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine
CID 165433104
4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine
CID 154575553
4-methyl-2-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]pyrimidine
CID 72870635
2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 154580624
N-methyl-1-[1-(4-methylpyrimidin-2-yl)azetidin-3-yl]methanamine
CID 130921522
4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile
CID 154580684
6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172893657
4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole
CID 154575471
2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine
CID 63390343
4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methoxyquinoline
CID 154575981
2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 154580652

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine?
The IUPAC name of 2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine (CID 154575486) is 2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine.
What is the SMILES notation for 2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine?
The canonical SMILES for 2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine is Cc1ccnc(N2CC(Cn3cc(Br)cn3)C2)n1.
What is the InChIKey of 2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine?
The InChIKey is OQDZXWLNWOMVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5/c1-9-2-3-14-12(16-9)17-5-10(6-17)7-18-8-11(13)4-15-18/h2-4,8,10H,5-7H2,1H3.
What are the key properties of 2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine?
2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine has a molecular weight of 308.18 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine is sourced from PubChem (CID 154575486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).