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

C11H8BrF3N4O — CID 107336858

IUPAC4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESNc1cc(Nc2ccc(OC(F)(F)F)c(Br)c2)ncn1
InChIInChI=1S/C11H8BrF3N4O/c12-7-3-6(1-2-8(7)20-11(13,14)15)19-10-4-9(16)17-5-18-10/h1-5H,(H3,16,17,18,19)
InChIKeyZXGUVANJELXDHM-UHFFFAOYSA-N
MW349.11 g/mol
LogP3.46
Rot. Bonds3

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

4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 107336858) has the molecular formula C11H8BrF3N4O and a molecular weight of 349.11 g/mol. Its IUPAC name is 4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
PubChem CID107336858
Molecular FormulaC11H8BrF3N4O
Molecular Weight349.11 g/mol
Exact Mass347.98
IUPAC Name4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESNc1cc(Nc2ccc(OC(F)(F)F)c(Br)c2)ncn1
InChIInChI=1S/C11H8BrF3N4O/c12-7-3-6(1-2-8(7)20-11(13,14)15)19-10-4-9(16)17-5-18-10/h1-5H,(H3,16,17,18,19)
InChIKeyZXGUVANJELXDHM-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

2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine
CID 107335782
3-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrazine-2,3-diamine
CID 107336862
2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-6-methylpyridine-2,5-diamine
CID 107335763
N-[3-bromo-4-(trifluoromethoxy)phenyl]-6-chloropyridin-2-amine
CID 107336659
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
4-N-(3-fluoro-4-methoxyphenyl)pyrimidine-4,6-diamine
CID 80779473
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
4-N-(3-bromophenyl)pyrimidine-4,6-diamine
CID 80760494
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335870
4-N-phenylpyrimidine-4,6-diamine
CID 3031502

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 107336858) is 4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is Nc1cc(Nc2ccc(OC(F)(F)F)c(Br)c2)ncn1.
What is the InChIKey of 4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The InChIKey is ZXGUVANJELXDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N4O/c12-7-3-6(1-2-8(7)20-11(13,14)15)19-10-4-9(16)17-5-18-10/h1-5H,(H3,16,17,18,19).
What are the key properties of 4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-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 4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 107336858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).