2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine

C14H19BrN6 — CID 107079291

IUPAC2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine
SMILESCc1nn(C)c(N2CCN(c3ncccn3)CC2)c1CBr
InChIInChI=1S/C14H19BrN6/c1-11-12(10-15)13(19(2)18-11)20-6-8-21(9-7-20)14-16-4-3-5-17-14/h3-5H,6-10H2,1-2H3
InChIKeyFYYMRSUICZVMAT-UHFFFAOYSA-N
MW351.25 g/mol
LogP1.74
Rot. Bonds3

About 2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine

2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine (PubChem CID 107079291) has the molecular formula C14H19BrN6 and a molecular weight of 351.25 g/mol. Its IUPAC name is 2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine
PubChem CID107079291
Molecular FormulaC14H19BrN6
Molecular Weight351.25 g/mol
Exact Mass350.09
IUPAC Name2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine
SMILESCc1nn(C)c(N2CCN(c3ncccn3)CC2)c1CBr
InChIInChI=1S/C14H19BrN6/c1-11-12(10-15)13(19(2)18-11)20-6-8-21(9-7-20)14-16-4-3-5-17-14/h3-5H,6-10H2,1-2H3
InChIKeyFYYMRSUICZVMAT-UHFFFAOYSA-N
XLogP1.74
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[1,3-dimethyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazol-4-yl]methanol
CID 28963502
5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole
CID 130547741
4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole
CID 130691382
4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole
CID 107080851
ethane;2-(4-methylpiperazin-1-yl)pyrimidine
CID 143004762
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 36873080
4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole
CID 107085118
1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-4-methylpiperazine
CID 28964290
4-pyrimidin-2-yl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 119119334
1-[1-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]pyrrolidin-3-yl]piperidine
CID 107083333
2-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 19682868
2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine
CID 107079284

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine (CID 107079291) is 2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine is Cc1nn(C)c(N2CCN(c3ncccn3)CC2)c1CBr.
What is the InChIKey of 2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine?
The InChIKey is FYYMRSUICZVMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6/c1-11-12(10-15)13(19(2)18-11)20-6-8-21(9-7-20)14-16-4-3-5-17-14/h3-5H,6-10H2,1-2H3.
What are the key properties of 2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine?
2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine has a molecular weight of 351.25 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 107079291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).