5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine

C11H13BrClN5 — CID 87338222

IUPAC5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine
SMILESCC(C)(C)c1cc(Nc2nc(Cl)ncc2Br)n[nH]1
InChIInChI=1S/C11H13BrClN5/c1-11(2,3)7-4-8(18-17-7)15-9-6(12)5-14-10(13)16-9/h4-5H,1-3H3,(H2,14,15,16,17,18)
InChIKeyCZXPQZVWYQZJLG-UHFFFAOYSA-N
MW330.62 g/mol
LogP3.66
Rot. Bonds2

About 5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine

5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine (PubChem CID 87338222) has the molecular formula C11H13BrClN5 and a molecular weight of 330.62 g/mol. Its IUPAC name is 5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine
PubChem CID87338222
Molecular FormulaC11H13BrClN5
Molecular Weight330.62 g/mol
Exact Mass329.00
IUPAC Name5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine
SMILESCC(C)(C)c1cc(Nc2nc(Cl)ncc2Br)n[nH]1
InChIInChI=1S/C11H13BrClN5/c1-11(2,3)7-4-8(18-17-7)15-9-6(12)5-14-10(13)16-9/h4-5H,1-3H3,(H2,14,15,16,17,18)
InChIKeyCZXPQZVWYQZJLG-UHFFFAOYSA-N
XLogP3.66
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.62
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine?
The IUPAC name of 5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine (CID 87338222) is 5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine is CC(C)(C)c1cc(Nc2nc(Cl)ncc2Br)n[nH]1.
What is the InChIKey of 5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine?
The InChIKey is CZXPQZVWYQZJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClN5/c1-11(2,3)7-4-8(18-17-7)15-9-6(12)5-14-10(13)16-9/h4-5H,1-3H3,(H2,14,15,16,17,18).
What are the key properties of 5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine?
5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine has a molecular weight of 330.62 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine is sourced from PubChem (CID 87338222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).