5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

C12H10BrF3N4 — CID 80825700

IUPAC5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(NCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C12H10BrF3N4/c13-9-6-19-11(17)20-10(9)18-5-7-3-1-2-4-8(7)12(14,15)16/h1-4,6H,5H2,(H3,17,18,19,20)
InChIKeyAUUPJHSVNPKRMH-UHFFFAOYSA-N
MW347.14 g/mol
LogP3.45
Rot. Bonds3

About 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 80825700) has the molecular formula C12H10BrF3N4 and a molecular weight of 347.14 g/mol. Its IUPAC name is 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID80825700
Molecular FormulaC12H10BrF3N4
Molecular Weight347.14 g/mol
Exact Mass346.00
IUPAC Name5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(NCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C12H10BrF3N4/c13-9-6-19-11(17)20-10(9)18-5-7-3-1-2-4-8(7)12(14,15)16/h1-4,6H,5H2,(H3,17,18,19,20)
InChIKeyAUUPJHSVNPKRMH-UHFFFAOYSA-N
XLogP3.45
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine
CID 80844137
5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine
CID 103518072
3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
CID 106179448
6-hydrazinyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 80905114
2,5-dichloro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 79632925
2-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 116795864
N-[(2-bromophenyl)methyl]-3-(trifluoromethyl)pyridin-2-amine
CID 61402525
5-amino-2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-3-carbonitrile
CID 62880770
5-bromo-4-N-[(4-ethylphenyl)methyl]pyrimidine-2,4-diamine
CID 106900943
5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 80765163
5-bromo-N-[(2-bromophenyl)methyl]-3-(trifluoromethyl)pyridin-2-amine
CID 106796056
3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 66274945

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 80825700) is 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is Nc1ncc(Br)c(NCc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is AUUPJHSVNPKRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N4/c13-9-6-19-11(17)20-10(9)18-5-7-3-1-2-4-8(7)12(14,15)16/h1-4,6H,5H2,(H3,17,18,19,20).
What are the key properties of 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 347.14 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80825700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).