5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine

C16H15BrF3N5 — CID 70900722

IUPAC5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2ncc(Br)c(N3C=CC(C(F)(F)F)N3)n2)c1
InChIInChI=1S/C16H15BrF3N5/c1-9-5-10(2)7-11(6-9)22-15-21-8-12(17)14(23-15)25-4-3-13(24-25)16(18,19)20/h3-8,13,24H,1-2H3,(H,21,22,23)
InChIKeyPNEXXRZCWGVZIS-UHFFFAOYSA-N
MW414.23 g/mol
LogP4.37
Rot. Bonds3

About 5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine

5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine (PubChem CID 70900722) has the molecular formula C16H15BrF3N5 and a molecular weight of 414.23 g/mol. Its IUPAC name is 5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine
PubChem CID70900722
Molecular FormulaC16H15BrF3N5
Molecular Weight414.23 g/mol
Exact Mass413.05
IUPAC Name5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2ncc(Br)c(N3C=CC(C(F)(F)F)N3)n2)c1
InChIInChI=1S/C16H15BrF3N5/c1-9-5-10(2)7-11(6-9)22-15-21-8-12(17)14(23-15)25-4-3-13(24-25)16(18,19)20/h3-8,13,24H,1-2H3,(H,21,22,23)
InChIKeyPNEXXRZCWGVZIS-UHFFFAOYSA-N
XLogP4.37
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.23
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine (CID 70900722) is 5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine is Cc1cc(C)cc(Nc2ncc(Br)c(N3C=CC(C(F)(F)F)N3)n2)c1.
What is the InChIKey of 5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine?
The InChIKey is PNEXXRZCWGVZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N5/c1-9-5-10(2)7-11(6-9)22-15-21-8-12(17)14(23-15)25-4-3-13(24-25)16(18,19)20/h3-8,13,24H,1-2H3,(H,21,22,23).
What are the key properties of 5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine?
5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine has a molecular weight of 414.23 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 70900722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).