4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine

C17H13BrF3N5 — CID 19148508

IUPAC4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2cccc(Br)c2)ncnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13BrF3N5/c18-11-4-2-6-13(8-11)26-16-14(22)15(23-9-24-16)25-12-5-1-3-10(7-12)17(19,20)21/h1-9H,22H2,(H2,23,24,25,26)
InChIKeyNXKQUMFEFMTBMP-UHFFFAOYSA-N
MW424.22 g/mol
LogP5.33
Rot. Bonds4

About 4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine

4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (PubChem CID 19148508) has the molecular formula C17H13BrF3N5 and a molecular weight of 424.22 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
PubChem CID19148508
Molecular FormulaC17H13BrF3N5
Molecular Weight424.22 g/mol
Exact Mass423.03
IUPAC Name4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2cccc(Br)c2)ncnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13BrF3N5/c18-11-4-2-6-13(8-11)26-16-14(22)15(23-9-24-16)25-12-5-1-3-10(7-12)17(19,20)21/h1-9H,22H2,(H2,23,24,25,26)
InChIKeyNXKQUMFEFMTBMP-UHFFFAOYSA-N
XLogP5.33
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.22
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-(4-fluorophenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148458
6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine
CID 19153003
4-N-(2,4-difluorophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148529
4-N-(2-ethylphenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22544122
6-N-(2-phenylethyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19138049
6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152959
4-N-(4-chloro-2-methylphenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22546443
6-imidazol-1-yl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19148557
6-N-[(2-chlorophenyl)methyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148539
4-N-(3-bromophenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544393
6-(5-bromoquinolin-8-yl)oxy-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19148505
5-propyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80738120

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (CID 19148508) is 4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is Nc1c(Nc2cccc(Br)c2)ncnc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The InChIKey is NXKQUMFEFMTBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N5/c18-11-4-2-6-13(8-11)26-16-14(22)15(23-9-24-16)25-12-5-1-3-10(7-12)17(19,20)21/h1-9H,22H2,(H2,23,24,25,26).
What are the key properties of 4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine has a molecular weight of 424.22 g/mol, XLogP of 5.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19148508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).