4-N-(4-bromo-2-fluorophenyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine

C20H16BrFN6 — CID 19144940

IUPAC4-N-(4-bromo-2-fluorophenyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine
SMILESCc1ccc2cccc(Nc3ncnc(Nc4ccc(Br)cc4F)c3N)c2n1
InChIInChI=1S/C20H16BrFN6/c1-11-5-6-12-3-2-4-16(18(12)26-11)28-20-17(23)19(24-10-25-20)27-15-8-7-13(21)9-14(15)22/h2-10H,23H2,1H3,(H2,24,25,27,28)
InChIKeySAZSFYNFJYQOPE-UHFFFAOYSA-N
MW439.29 g/mol
LogP5.30
Rot. Bonds4

About 4-N-(4-bromo-2-fluorophenyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine

4-N-(4-bromo-2-fluorophenyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine (PubChem CID 19144940) has the molecular formula C20H16BrFN6 and a molecular weight of 439.29 g/mol. Its IUPAC name is 4-N-(4-bromo-2-fluorophenyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(4-bromo-2-fluorophenyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine
PubChem CID19144940
Molecular FormulaC20H16BrFN6
Molecular Weight439.29 g/mol
Exact Mass438.06
IUPAC Name4-N-(4-bromo-2-fluorophenyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine
SMILESCc1ccc2cccc(Nc3ncnc(Nc4ccc(Br)cc4F)c3N)c2n1
InChIInChI=1S/C20H16BrFN6/c1-11-5-6-12-3-2-4-16(18(12)26-11)28-20-17(23)19(24-10-25-20)27-15-8-7-13(21)9-14(15)22/h2-10H,23H2,1H3,(H2,24,25,27,28)
InChIKeySAZSFYNFJYQOPE-UHFFFAOYSA-N
XLogP5.30
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.29
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-1-N-(2-methylquinolin-8-yl)benzene-1,4-diamine
CID 62953097
4-N-(4-bromo-2-fluorophenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19152924
6-N-(2-methylquinolin-8-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 19135607
6-N-(3-chlorophenyl)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine
CID 19144885
4-N-(5-methyl-2-pyridinyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine
CID 19144951
6-N-(4-bromo-2-fluorophenyl)-4-N-(2,5-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19152923
6-(3,5-dimethylpyrazol-1-yl)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine
CID 19144993
4-N-(4-bromo-2-fluorophenyl)-6-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22543522
6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine
CID 19144907
6-N-(4-bromo-2-fluorophenyl)-4-N-methyl-4-N-phenylpyrimidine-4,5,6-triamine
CID 19144523
1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547511
1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547428

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2-fluorophenyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(4-bromo-2-fluorophenyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine (CID 19144940) is 4-N-(4-bromo-2-fluorophenyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(4-bromo-2-fluorophenyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(4-bromo-2-fluorophenyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine is Cc1ccc2cccc(Nc3ncnc(Nc4ccc(Br)cc4F)c3N)c2n1.
What is the InChIKey of 4-N-(4-bromo-2-fluorophenyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine?
The InChIKey is SAZSFYNFJYQOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN6/c1-11-5-6-12-3-2-4-16(18(12)26-11)28-20-17(23)19(24-10-25-20)27-15-8-7-13(21)9-14(15)22/h2-10H,23H2,1H3,(H2,24,25,27,28).
What are the key properties of 4-N-(4-bromo-2-fluorophenyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine?
4-N-(4-bromo-2-fluorophenyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine has a molecular weight of 439.29 g/mol, XLogP of 5.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-2-fluorophenyl)-6-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19144940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).