1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine

C12H9BrF4N4 — CID 139563915

IUPAC1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine
SMILESCNCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)c(Br)n1
InChIInChI=1S/C12H9BrF4N4/c1-18-5-7-2-8(9(14)10(13)21-7)6-3-19-11(20-4-6)12(15,16)17/h2-4,18H,5H2,1H3
InChIKeyBXMIORASOLCNGS-UHFFFAOYSA-N
MW365.13 g/mol
LogP3.18
Rot. Bonds3

About 1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine

1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine (PubChem CID 139563915) has the molecular formula C12H9BrF4N4 and a molecular weight of 365.13 g/mol. Its IUPAC name is 1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine
PubChem CID139563915
Molecular FormulaC12H9BrF4N4
Molecular Weight365.13 g/mol
Exact Mass363.99
IUPAC Name1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine
SMILESCNCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)c(Br)n1
InChIInChI=1S/C12H9BrF4N4/c1-18-5-7-2-8(9(14)10(13)21-7)6-3-19-11(20-4-6)12(15,16)17/h2-4,18H,5H2,1H3
InChIKeyBXMIORASOLCNGS-UHFFFAOYSA-N
XLogP3.18
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.13
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine (CID 139563915) is 1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine.
What is the SMILES notation for 1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine is CNCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)c(Br)n1.
What is the InChIKey of 1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine?
The InChIKey is BXMIORASOLCNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF4N4/c1-18-5-7-2-8(9(14)10(13)21-7)6-3-19-11(20-4-6)12(15,16)17/h2-4,18H,5H2,1H3.
What are the key properties of 1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine?
1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine has a molecular weight of 365.13 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 139563915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).