6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine

C16H11BrClF3N6 — CID 19153003

IUPAC6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2cccc(Br)c2)ncnc1Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H11BrClF3N6/c17-9-2-1-3-10(5-9)26-14-12(22)15(25-7-24-14)27-13-11(18)4-8(6-23-13)16(19,20)21/h1-7H,22H2,(H2,23,24,25,26,27)
InChIKeyMNDBNYSORAPKLJ-UHFFFAOYSA-N
MW459.66 g/mol
LogP5.38
Rot. Bonds4

About 6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine

6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine (PubChem CID 19153003) has the molecular formula C16H11BrClF3N6 and a molecular weight of 459.66 g/mol. Its IUPAC name is 6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine
PubChem CID19153003
Molecular FormulaC16H11BrClF3N6
Molecular Weight459.66 g/mol
Exact Mass457.99
IUPAC Name6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2cccc(Br)c2)ncnc1Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H11BrClF3N6/c17-9-2-1-3-10(5-9)26-14-12(22)15(25-7-24-14)27-13-11(18)4-8(6-23-13)16(19,20)21/h1-7H,22H2,(H2,23,24,25,26,27)
InChIKeyMNDBNYSORAPKLJ-UHFFFAOYSA-N
XLogP5.38
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine with MolForge

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Related Compounds

4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148508
2-N-(3-bromophenyl)-3-chloropyridine-2,5-diamine
CID 82490180
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 19143265
6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152959
methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
CID 19149489
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545293
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138687
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 19137604
6-N-(3-bromophenyl)-4-N-(2-chloro-3-pyridinyl)pyrimidine-4,5,6-triamine
CID 19152998
2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
CID 19149588
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,5-diamine
CID 19154412
6-N-[(2-chlorophenyl)methyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148539

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine (CID 19153003) is 6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine is Nc1c(Nc2cccc(Br)c2)ncnc1Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine?
The InChIKey is MNDBNYSORAPKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF3N6/c17-9-2-1-3-10(5-9)26-14-12(22)15(25-7-24-14)27-13-11(18)4-8(6-23-13)16(19,20)21/h1-7H,22H2,(H2,23,24,25,26,27).
What are the key properties of 6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine?
6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine has a molecular weight of 459.66 g/mol, XLogP of 5.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19153003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).