4-amino-6-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide

C17H17BrF4N6 — CID 88572279

IUPAC4-amino-6-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide
SMILES[H]/N=C(\Br)c1c(N)ncnc1N1CCN(Cc2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C17H17BrF4N6/c18-14(23)13-15(24)25-9-26-16(13)28-5-3-27(4-6-28)8-10-1-2-11(7-12(10)19)17(20,21)22/h1-2,7,9,23H,3-6,8H2,(H2,24,25,26)/b23-14-
InChIKeyABBINXDZENHKLD-UCQKPKSFSA-N
MW461.26 g/mol
LogP3.26
Rot. Bonds4

About 4-amino-6-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide

4-amino-6-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide (PubChem CID 88572279) has the molecular formula C17H17BrF4N6 and a molecular weight of 461.26 g/mol. Its IUPAC name is 4-amino-6-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide.

Molecular Properties

Compound Name4-amino-6-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide
PubChem CID88572279
Molecular FormulaC17H17BrF4N6
Molecular Weight461.26 g/mol
Exact Mass460.06
IUPAC Name4-amino-6-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide
SMILES[H]/N=C(\Br)c1c(N)ncnc1N1CCN(Cc2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C17H17BrF4N6/c18-14(23)13-15(24)25-9-26-16(13)28-5-3-27(4-6-28)8-10-1-2-11(7-12(10)19)17(20,21)22/h1-2,7,9,23H,3-6,8H2,(H2,24,25,26)/b23-14-
InChIKeyABBINXDZENHKLD-UCQKPKSFSA-N
XLogP3.26
TPSA82.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide?
The IUPAC name of 4-amino-6-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide (CID 88572279) is 4-amino-6-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide.
What is the SMILES notation for 4-amino-6-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide?
The canonical SMILES for 4-amino-6-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide is [H]/N=C(\Br)c1c(N)ncnc1N1CCN(Cc2ccc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of 4-amino-6-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide?
The InChIKey is ABBINXDZENHKLD-UCQKPKSFSA-N. The full InChI is InChI=1S/C17H17BrF4N6/c18-14(23)13-15(24)25-9-26-16(13)28-5-3-27(4-6-28)8-10-1-2-11(7-12(10)19)17(20,21)22/h1-2,7,9,23H,3-6,8H2,(H2,24,25,26)/b23-14-.
What are the key properties of 4-amino-6-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide?
4-amino-6-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide has a molecular weight of 461.26 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide is sourced from PubChem (CID 88572279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).