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

C13H17N5S — CID 154583048

IUPAC4-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(N2CC(Cn3cc(C)cn3)C2)n1
InChIInChI=1S/C13H17N5S/c1-10-5-15-18(6-10)9-11-7-17(8-11)12-3-4-14-13(16-12)19-2/h3-6,11H,7-9H2,1-2H3
InChIKeyTYIRUZHYHJBPPT-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.84
Rot. Bonds4

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

4-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine (PubChem CID 154583048) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is 4-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine
PubChem CID154583048
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name4-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(N2CC(Cn3cc(C)cn3)C2)n1
InChIInChI=1S/C13H17N5S/c1-10-5-15-18(6-10)9-11-7-17(8-11)12-3-4-14-13(16-12)19-2/h3-6,11H,7-9H2,1-2H3
InChIKeyTYIRUZHYHJBPPT-UHFFFAOYSA-N
XLogP1.84
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine (CID 154583048) is 4-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine is CSc1nccc(N2CC(Cn3cc(C)cn3)C2)n1.
What is the InChIKey of 4-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine?
The InChIKey is TYIRUZHYHJBPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S/c1-10-5-15-18(6-10)9-11-7-17(8-11)12-3-4-14-13(16-12)19-2/h3-6,11H,7-9H2,1-2H3.
What are the key properties of 4-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine?
4-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine has a molecular weight of 275.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 154583048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).