N-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine

C13H12BrF2N3 — CID 106942502

IUPACN-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine
SMILESCCNC(c1ccncn1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H12BrF2N3/c1-2-18-13(10-5-6-17-7-19-10)11-9(15)4-3-8(14)12(11)16/h3-7,13,18H,2H2,1H3
InChIKeyNWIGQNUYGUWXDN-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.22
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine

N-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine (PubChem CID 106942502) has the molecular formula C13H12BrF2N3 and a molecular weight of 328.16 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine
PubChem CID106942502
Molecular FormulaC13H12BrF2N3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine
SMILESCCNC(c1ccncn1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H12BrF2N3/c1-2-18-13(10-5-6-17-7-19-10)11-9(15)4-3-8(14)12(11)16/h3-7,13,18H,2H2,1H3
InChIKeyNWIGQNUYGUWXDN-UHFFFAOYSA-N
XLogP3.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine
CID 106944465
N-[(3,5-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine
CID 63987713
N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine
CID 106944470
N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 106942577
N-[(3-fluoro-4-pyridinyl)-pyrimidin-4-ylmethyl]ethanamine
CID 104738234
N-[(3-bromo-2,6-difluorophenyl)-pyridazin-4-ylmethyl]ethanamine
CID 106944428
N-[(3-bromo-2,6-difluorophenyl)-(4-chlorophenyl)methyl]ethanamine
CID 106942191
N-[(4-fluorophenyl)-pyrimidin-4-ylmethyl]ethanamine
CID 63988973
N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine
CID 106944919
N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 106944924
N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 106944922
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 106945020

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine (CID 106942502) is N-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine is CCNC(c1ccncn1)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine?
The InChIKey is NWIGQNUYGUWXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N3/c1-2-18-13(10-5-6-17-7-19-10)11-9(15)4-3-8(14)12(11)16/h3-7,13,18H,2H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine?
N-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine has a molecular weight of 328.16 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine is sourced from PubChem (CID 106942502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).