6-bromo-3-methyl-N-[(E)-pent-1-enyl]-N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyridine-2-carboximidamide

C18H19BrF3N5 — CID 155728862

IUPAC6-bromo-3-methyl-N-[(E)-pent-1-enyl]-N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyridine-2-carboximidamide
SMILESCCC/C=C/N/C(=N\Cc1cnc(C(F)(F)F)nc1)c1nc(Br)ccc1C
InChIInChI=1S/C18H19BrF3N5/c1-3-4-5-8-23-16(15-12(2)6-7-14(19)27-15)24-9-13-10-25-17(26-11-13)18(20,21)22/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,24)/b8-5+
InChIKeyBDSWWSIRSVUPGU-VMPITWQZSA-N
MW442.28 g/mol
LogP4.81
Rot. Bonds6

About 6-bromo-3-methyl-N-[(E)-pent-1-enyl]-N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyridine-2-carboximidamide

6-bromo-3-methyl-N-[(E)-pent-1-enyl]-N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyridine-2-carboximidamide (PubChem CID 155728862) has the molecular formula C18H19BrF3N5 and a molecular weight of 442.28 g/mol. Its IUPAC name is 6-bromo-3-methyl-N-[(E)-pent-1-enyl]-N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyridine-2-carboximidamide.

Molecular Properties

Compound Name6-bromo-3-methyl-N-[(E)-pent-1-enyl]-N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyridine-2-carboximidamide
PubChem CID155728862
Molecular FormulaC18H19BrF3N5
Molecular Weight442.28 g/mol
Exact Mass441.08
IUPAC Name6-bromo-3-methyl-N-[(E)-pent-1-enyl]-N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyridine-2-carboximidamide
SMILESCCC/C=C/N/C(=N\Cc1cnc(C(F)(F)F)nc1)c1nc(Br)ccc1C
InChIInChI=1S/C18H19BrF3N5/c1-3-4-5-8-23-16(15-12(2)6-7-14(19)27-15)24-9-13-10-25-17(26-11-13)18(20,21)22/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,24)/b8-5+
InChIKeyBDSWWSIRSVUPGU-VMPITWQZSA-N
XLogP4.81
TPSA63.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.28
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-N-[(E)-pent-1-enyl]-N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyridine-2-carboximidamide?
The IUPAC name of 6-bromo-3-methyl-N-[(E)-pent-1-enyl]-N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyridine-2-carboximidamide (CID 155728862) is 6-bromo-3-methyl-N-[(E)-pent-1-enyl]-N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyridine-2-carboximidamide.
What is the SMILES notation for 6-bromo-3-methyl-N-[(E)-pent-1-enyl]-N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyridine-2-carboximidamide?
The canonical SMILES for 6-bromo-3-methyl-N-[(E)-pent-1-enyl]-N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyridine-2-carboximidamide is CCC/C=C/N/C(=N\Cc1cnc(C(F)(F)F)nc1)c1nc(Br)ccc1C.
What is the InChIKey of 6-bromo-3-methyl-N-[(E)-pent-1-enyl]-N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyridine-2-carboximidamide?
The InChIKey is BDSWWSIRSVUPGU-VMPITWQZSA-N. The full InChI is InChI=1S/C18H19BrF3N5/c1-3-4-5-8-23-16(15-12(2)6-7-14(19)27-15)24-9-13-10-25-17(26-11-13)18(20,21)22/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,24)/b8-5+.
What are the key properties of 6-bromo-3-methyl-N-[(E)-pent-1-enyl]-N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyridine-2-carboximidamide?
6-bromo-3-methyl-N-[(E)-pent-1-enyl]-N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyridine-2-carboximidamide has a molecular weight of 442.28 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-N-[(E)-pent-1-enyl]-N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyridine-2-carboximidamide is sourced from PubChem (CID 155728862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).