5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid

C19H18BrF3N6O2 — CID 167841254

IUPAC5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(NCc1nc(Br)cnc1N)c1ccc(-c2cncnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17BrN6.C2HF3O2/c1-11(22-8-15-17(19)23-9-16(18)24-15)12-2-4-13(5-3-12)14-6-20-10-21-7-14;3-2(4,5)1(6)7/h2-7,9-11,22H,8H2,1H3,(H2,19,23);(H,6,7)
InChIKeyXQVFMPMKZDQHLD-UHFFFAOYSA-N
MW499.29 g/mol
LogP3.76
Rot. Bonds5

About 5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid

5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 167841254) has the molecular formula C19H18BrF3N6O2 and a molecular weight of 499.29 g/mol. Its IUPAC name is 5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID167841254
Molecular FormulaC19H18BrF3N6O2
Molecular Weight499.29 g/mol
Exact Mass498.06
IUPAC Name5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(NCc1nc(Br)cnc1N)c1ccc(-c2cncnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17BrN6.C2HF3O2/c1-11(22-8-15-17(19)23-9-16(18)24-15)12-2-4-13(5-3-12)14-6-20-10-21-7-14;3-2(4,5)1(6)7/h2-7,9-11,22H,8H2,1H3,(H2,19,23);(H,6,7)
InChIKeyXQVFMPMKZDQHLD-UHFFFAOYSA-N
XLogP3.76
TPSA126.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.29
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid (CID 167841254) is 5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid is CC(NCc1nc(Br)cnc1N)c1ccc(-c2cncnc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XQVFMPMKZDQHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6.C2HF3O2/c1-11(22-8-15-17(19)23-9-16(18)24-15)12-2-4-13(5-3-12)14-6-20-10-21-7-14;3-2(4,5)1(6)7/h2-7,9-11,22H,8H2,1H3,(H2,19,23);(H,6,7).
What are the key properties of 5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 499.29 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167841254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).