N-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine

C16H12BrF3N4O — CID 133375052

IUPACN-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NCCc2ccc(Br)o2)nc(-c2ccncc2)n1
InChIInChI=1S/C16H12BrF3N4O/c17-13-2-1-11(25-13)5-8-22-14-9-12(16(18,19)20)23-15(24-14)10-3-6-21-7-4-10/h1-4,6-7,9H,5,8H2,(H,22,23,24)
InChIKeyLFJGNMUHXQAOMN-UHFFFAOYSA-N
MW413.20 g/mol
LogP4.57
Rot. Bonds5

About N-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine

N-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 133375052) has the molecular formula C16H12BrF3N4O and a molecular weight of 413.20 g/mol. Its IUPAC name is N-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID133375052
Molecular FormulaC16H12BrF3N4O
Molecular Weight413.20 g/mol
Exact Mass412.01
IUPAC NameN-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NCCc2ccc(Br)o2)nc(-c2ccncc2)n1
InChIInChI=1S/C16H12BrF3N4O/c17-13-2-1-11(25-13)5-8-22-14-9-12(16(18,19)20)23-15(24-14)10-3-6-21-7-4-10/h1-4,6-7,9H,5,8H2,(H,22,23,24)
InChIKeyLFJGNMUHXQAOMN-UHFFFAOYSA-N
XLogP4.57
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.20
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 133352853
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133497972
N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133362287
2-pyridin-4-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 133318458
(1R)-1-(2,6-difluorophenyl)-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethanol
CID 100625958
N,N-dimethyl-4-[[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 133317467
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133385618
N-(2-pentan-3-yloxan-4-yl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133440386
N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133318334
4-chloro-3-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
CID 10109502
N-[2-(3-methylpiperidin-1-yl)propyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133328250
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133310478

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine (CID 133375052) is N-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1cc(NCCc2ccc(Br)o2)nc(-c2ccncc2)n1.
What is the InChIKey of N-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is LFJGNMUHXQAOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N4O/c17-13-2-1-11(25-13)5-8-22-14-9-12(16(18,19)20)23-15(24-14)10-3-6-21-7-4-10/h1-4,6-7,9H,5,8H2,(H,22,23,24).
What are the key properties of N-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine?
N-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 413.20 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 133375052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).