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

C13H12BrF3N4 — CID 80806527

IUPAC5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(NCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H12BrF3N4/c1-18-12-20-7-10(14)11(21-12)19-6-8-2-4-9(5-3-8)13(15,16)17/h2-5,7H,6H2,1H3,(H2,18,19,20,21)
InChIKeyGESNABFLSIHGMJ-UHFFFAOYSA-N
MW361.17 g/mol
LogP3.91
Rot. Bonds4

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

5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 80806527) has the molecular formula C13H12BrF3N4 and a molecular weight of 361.17 g/mol. Its IUPAC name is 5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID80806527
Molecular FormulaC13H12BrF3N4
Molecular Weight361.17 g/mol
Exact Mass360.02
IUPAC Name5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(NCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H12BrF3N4/c1-18-12-20-7-10(14)11(21-12)19-6-8-2-4-9(5-3-8)13(15,16)17/h2-5,7H,6H2,1H3,(H2,18,19,20,21)
InChIKeyGESNABFLSIHGMJ-UHFFFAOYSA-N
XLogP3.91
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80766330
5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 79072897
5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80772365
4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine
CID 80824431
5-bromo-2-N-ethyl-4-N-[(4-ethylphenyl)methyl]pyrimidine-2,4-diamine
CID 106901022
4-N-[(4-fluorophenyl)methyl]-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80777231
3,6-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-amine
CID 60699153
5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
CID 80794844
5-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 114600577
3-bromo-4-methyl-2-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-2,5-diamine
CID 104506785
2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethanol
CID 80766138
5-bromo-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 66297991

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 80806527) is 5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is CNc1ncc(Br)c(NCc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is GESNABFLSIHGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N4/c1-18-12-20-7-10(14)11(21-12)19-6-8-2-4-9(5-3-8)13(15,16)17/h2-5,7H,6H2,1H3,(H2,18,19,20,21).
What are the key properties of 5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 361.17 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80806527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).