2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine

C11H8BrF3N4O — CID 107335782

IUPAC2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine
SMILESNc1cnc(Nc2ccc(OC(F)(F)F)c(Br)c2)nc1
InChIInChI=1S/C11H8BrF3N4O/c12-8-3-7(1-2-9(8)20-11(13,14)15)19-10-17-4-6(16)5-18-10/h1-5H,16H2,(H,17,18,19)
InChIKeyYANWKEKTVCSEKF-UHFFFAOYSA-N
MW349.11 g/mol
LogP3.46
Rot. Bonds3

About 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine

2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine (PubChem CID 107335782) has the molecular formula C11H8BrF3N4O and a molecular weight of 349.11 g/mol. Its IUPAC name is 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine.

Molecular Properties

Compound Name2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine
PubChem CID107335782
Molecular FormulaC11H8BrF3N4O
Molecular Weight349.11 g/mol
Exact Mass347.98
IUPAC Name2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine
SMILESNc1cnc(Nc2ccc(OC(F)(F)F)c(Br)c2)nc1
InChIInChI=1S/C11H8BrF3N4O/c12-8-3-7(1-2-9(8)20-11(13,14)15)19-10-17-4-6(16)5-18-10/h1-5H,16H2,(H,17,18,19)
InChIKeyYANWKEKTVCSEKF-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

3-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrazine-2,3-diamine
CID 107336862
2-N-(3-bromo-4-fluorophenyl)pyrimidine-2,5-diamine
CID 104775622
4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 107336858
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-6-methylpyridine-2,5-diamine
CID 107335763
1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine
CID 107335757
2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine
CID 107335791
N-[3-bromo-4-(trifluoromethoxy)phenyl]-8-ethyl-7H-pyrido[2,3-d]pyrimidin-2-amine
CID 141043975
N-[3-bromo-4-(trifluoromethoxy)phenyl]-6-chloropyridin-2-amine
CID 107336659
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335847
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
CID 107336163

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine?
The IUPAC name of 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine (CID 107335782) is 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine.
What is the SMILES notation for 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine?
The canonical SMILES for 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine is Nc1cnc(Nc2ccc(OC(F)(F)F)c(Br)c2)nc1.
What is the InChIKey of 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine?
The InChIKey is YANWKEKTVCSEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N4O/c12-8-3-7(1-2-9(8)20-11(13,14)15)19-10-17-4-6(16)5-18-10/h1-5H,16H2,(H,17,18,19).
What are the key properties of 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine?
2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-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 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine is sourced from PubChem (CID 107335782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).