6-bromo-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

C11H8BrF3N4O — CID 116796336

IUPAC6-bromo-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESNc1cc(Br)nc(Nc2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C11H8BrF3N4O/c12-8-5-9(16)19-10(18-8)17-6-2-1-3-7(4-6)20-11(13,14)15/h1-5H,(H3,16,17,18,19)
InChIKeyDQTHWECDNQDBQZ-UHFFFAOYSA-N
MW349.11 g/mol
LogP3.46
Rot. Bonds3

About 6-bromo-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

6-bromo-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 116796336) has the molecular formula C11H8BrF3N4O and a molecular weight of 349.11 g/mol. Its IUPAC name is 6-bromo-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-bromo-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID116796336
Molecular FormulaC11H8BrF3N4O
Molecular Weight349.11 g/mol
Exact Mass347.98
IUPAC Name6-bromo-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESNc1cc(Br)nc(Nc2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C11H8BrF3N4O/c12-8-5-9(16)19-10(18-8)17-6-2-1-3-7(4-6)20-11(13,14)15/h1-5H,(H3,16,17,18,19)
InChIKeyDQTHWECDNQDBQZ-UHFFFAOYSA-N
XLogP3.46
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.11
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 116796334
2-methyl-4-N-[3-(trifluoromethoxy)phenyl]benzene-1,4-diamine
CID 43436320
1-N,2-N-bis[3-(trifluoromethoxy)phenyl]benzene-1,2-diamine
CID 19351987
5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 80728679
2-N-[3-(trifluoromethoxy)phenyl]pyridine-2,3-diamine
CID 29067513
3-bromo-N-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 63462667
4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine
CID 79915945
6-bromo-2-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 116796810
6-amino-N-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 62239085
3-bromo-5-methyl-N-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 105367581
6-N,2-dimethyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 80729894
N-(2,2-dimethylpropyl)-3-(trifluoromethoxy)aniline
CID 20786166

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-bromo-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (CID 116796336) is 6-bromo-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-bromo-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-bromo-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is Nc1cc(Br)nc(Nc2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of 6-bromo-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is DQTHWECDNQDBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N4O/c12-8-5-9(16)19-10(18-8)17-6-2-1-3-7(4-6)20-11(13,14)15/h1-5H,(H3,16,17,18,19).
What are the key properties of 6-bromo-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
6-bromo-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 349.11 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 116796336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).