5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine

C13H9BrClN5 — CID 90303712

IUPAC5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine
SMILESNc1nc(-n2cc(-c3ccccc3)cn2)nc(Cl)c1Br
InChIInChI=1S/C13H9BrClN5/c14-10-11(15)18-13(19-12(10)16)20-7-9(6-17-20)8-4-2-1-3-5-8/h1-7H,(H2,16,18,19)
InChIKeyHTJMTRSKIPKDCP-UHFFFAOYSA-N
MW350.61 g/mol
LogP3.33
Rot. Bonds2

About 5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine

5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine (PubChem CID 90303712) has the molecular formula C13H9BrClN5 and a molecular weight of 350.61 g/mol. Its IUPAC name is 5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine
PubChem CID90303712
Molecular FormulaC13H9BrClN5
Molecular Weight350.61 g/mol
Exact Mass348.97
IUPAC Name5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine
SMILESNc1nc(-n2cc(-c3ccccc3)cn2)nc(Cl)c1Br
InChIInChI=1S/C13H9BrClN5/c14-10-11(15)18-13(19-12(10)16)20-7-9(6-17-20)8-4-2-1-3-5-8/h1-7H,(H2,16,18,19)
InChIKeyHTJMTRSKIPKDCP-UHFFFAOYSA-N
XLogP3.33
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.61
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine (CID 90303712) is 5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine is Nc1nc(-n2cc(-c3ccccc3)cn2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine?
The InChIKey is HTJMTRSKIPKDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN5/c14-10-11(15)18-13(19-12(10)16)20-7-9(6-17-20)8-4-2-1-3-5-8/h1-7H,(H2,16,18,19).
What are the key properties of 5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine?
5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 350.61 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 90303712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).