4-[4-(2-bromoethyl)-1H-pyrazol-5-yl]pyrimidin-2-amine

C9H10BrN5 — CID 123868830

IUPAC4-[4-(2-bromoethyl)-1H-pyrazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2[nH]ncc2CCBr)n1
InChIInChI=1S/C9H10BrN5/c10-3-1-6-5-13-15-8(6)7-2-4-12-9(11)14-7/h2,4-5H,1,3H2,(H,13,15)(H2,11,12,14)
InChIKeyVKPBHEXESVFDKS-UHFFFAOYSA-N
MW268.12 g/mol
LogP1.39
Rot. Bonds3

About 4-[4-(2-bromoethyl)-1H-pyrazol-5-yl]pyrimidin-2-amine

4-[4-(2-bromoethyl)-1H-pyrazol-5-yl]pyrimidin-2-amine (PubChem CID 123868830) has the molecular formula C9H10BrN5 and a molecular weight of 268.12 g/mol. Its IUPAC name is 4-[4-(2-bromoethyl)-1H-pyrazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(2-bromoethyl)-1H-pyrazol-5-yl]pyrimidin-2-amine
PubChem CID123868830
Molecular FormulaC9H10BrN5
Molecular Weight268.12 g/mol
Exact Mass267.01
IUPAC Name4-[4-(2-bromoethyl)-1H-pyrazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2[nH]ncc2CCBr)n1
InChIInChI=1S/C9H10BrN5/c10-3-1-6-5-13-15-8(6)7-2-4-12-9(11)14-7/h2,4-5H,1,3H2,(H,13,15)(H2,11,12,14)
InChIKeyVKPBHEXESVFDKS-UHFFFAOYSA-N
XLogP1.39
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bromoethyl)-1H-pyrazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[4-(2-bromoethyl)-1H-pyrazol-5-yl]pyrimidin-2-amine (CID 123868830) is 4-[4-(2-bromoethyl)-1H-pyrazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(2-bromoethyl)-1H-pyrazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-(2-bromoethyl)-1H-pyrazol-5-yl]pyrimidin-2-amine is Nc1nccc(-c2[nH]ncc2CCBr)n1.
What is the InChIKey of 4-[4-(2-bromoethyl)-1H-pyrazol-5-yl]pyrimidin-2-amine?
The InChIKey is VKPBHEXESVFDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN5/c10-3-1-6-5-13-15-8(6)7-2-4-12-9(11)14-7/h2,4-5H,1,3H2,(H,13,15)(H2,11,12,14).
What are the key properties of 4-[4-(2-bromoethyl)-1H-pyrazol-5-yl]pyrimidin-2-amine?
4-[4-(2-bromoethyl)-1H-pyrazol-5-yl]pyrimidin-2-amine has a molecular weight of 268.12 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromoethyl)-1H-pyrazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 123868830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).