N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine

C12H9BrF3N3O — CID 133340861

IUPACN-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(C(F)(F)F)n2)ccc1Br
InChIInChI=1S/C12H9BrF3N3O/c1-20-9-6-7(2-3-8(9)13)18-11-17-5-4-10(19-11)12(14,15)16/h2-6H,1H3,(H,17,18,19)
InChIKeyRRZJSUCMZVGGPF-UHFFFAOYSA-N
MW348.12 g/mol
LogP4.01
Rot. Bonds3

About N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine

N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 133340861) has the molecular formula C12H9BrF3N3O and a molecular weight of 348.12 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID133340861
Molecular FormulaC12H9BrF3N3O
Molecular Weight348.12 g/mol
Exact Mass346.99
IUPAC NameN-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(C(F)(F)F)n2)ccc1Br
InChIInChI=1S/C12H9BrF3N3O/c1-20-9-6-7(2-3-8(9)13)18-11-17-5-4-10(19-11)12(14,15)16/h2-6H,1H3,(H,17,18,19)
InChIKeyRRZJSUCMZVGGPF-UHFFFAOYSA-N
XLogP4.01
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 115296111
N-(4-bromo-3-methoxyphenyl)-2-hydrazinylpyrimidin-4-amine
CID 82861467
N-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133342606
N-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 139397128
2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine
CID 36574929
2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294804
3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
CID 150120658
2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 116796985
N-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 142777197
2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83184960
N-[3-(2-aminopyrimidin-5-yl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709972
2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 117091406

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 133340861) is N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is COc1cc(Nc2nccc(C(F)(F)F)n2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is RRZJSUCMZVGGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O/c1-20-9-6-7(2-3-8(9)13)18-11-17-5-4-10(19-11)12(14,15)16/h2-6H,1H3,(H,17,18,19).
What are the key properties of N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 348.12 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 133340861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).