5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

C12H8BrClF3N3 — CID 79072897

IUPAC5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(CNc2nc(Cl)ncc2Br)cc1
InChIInChI=1S/C12H8BrClF3N3/c13-9-6-19-11(14)20-10(9)18-5-7-1-3-8(4-2-7)12(15,16)17/h1-4,6H,5H2,(H,18,19,20)
InChIKeyHAWLBQCEZYVOSW-UHFFFAOYSA-N
MW366.57 g/mol
LogP4.52
Rot. Bonds3

About 5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 79072897) has the molecular formula C12H8BrClF3N3 and a molecular weight of 366.57 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
PubChem CID79072897
Molecular FormulaC12H8BrClF3N3
Molecular Weight366.57 g/mol
Exact Mass364.95
IUPAC Name5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(CNc2nc(Cl)ncc2Br)cc1
InChIInChI=1S/C12H8BrClF3N3/c13-9-6-19-11(14)20-10(9)18-5-7-1-3-8(4-2-7)12(15,16)17/h1-4,6H,5H2,(H,18,19,20)
InChIKeyHAWLBQCEZYVOSW-UHFFFAOYSA-N
XLogP4.52
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 80806527
3,6-dichloro-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazin-5-amine
CID 81035957
5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;hydrochloride
CID 87529176
5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine
CID 79073107
3-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-amine
CID 62881850
[3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol
CID 106197115
5-bromo-2-chloro-N-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
CID 165400933
5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 80765163
2-chloro-5-fluoro-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine
CID 79081337
3,6-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-amine
CID 60699153
5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80766330
4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol
CID 79076702

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (CID 79072897) is 5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is FC(F)(F)c1ccc(CNc2nc(Cl)ncc2Br)cc1.
What is the InChIKey of 5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is HAWLBQCEZYVOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF3N3/c13-9-6-19-11(14)20-10(9)18-5-7-1-3-8(4-2-7)12(15,16)17/h1-4,6H,5H2,(H,18,19,20).
What are the key properties of 5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 366.57 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 79072897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).