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

C12H14BrN5S — CID 154575553

IUPAC4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(N2CC(Cn3cc(Br)cn3)C2)n1
InChIInChI=1S/C12H14BrN5S/c1-19-12-14-3-2-11(16-12)17-5-9(6-17)7-18-8-10(13)4-15-18/h2-4,8-9H,5-7H2,1H3
InChIKeyPRASPNXVWJKWTR-UHFFFAOYSA-N
MW340.25 g/mol
LogP2.29
Rot. Bonds4

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

4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine (PubChem CID 154575553) has the molecular formula C12H14BrN5S and a molecular weight of 340.25 g/mol. Its IUPAC name is 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine
PubChem CID154575553
Molecular FormulaC12H14BrN5S
Molecular Weight340.25 g/mol
Exact Mass339.02
IUPAC Name4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(N2CC(Cn3cc(Br)cn3)C2)n1
InChIInChI=1S/C12H14BrN5S/c1-19-12-14-3-2-11(16-12)17-5-9(6-17)7-18-8-10(13)4-15-18/h2-4,8-9H,5-7H2,1H3
InChIKeyPRASPNXVWJKWTR-UHFFFAOYSA-N
XLogP2.29
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine (CID 154575553) is 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine is CSc1nccc(N2CC(Cn3cc(Br)cn3)C2)n1.
What is the InChIKey of 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine?
The InChIKey is PRASPNXVWJKWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5S/c1-19-12-14-3-2-11(16-12)17-5-9(6-17)7-18-8-10(13)4-15-18/h2-4,8-9H,5-7H2,1H3.
What are the key properties of 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine?
4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine has a molecular weight of 340.25 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 154575553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).