4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine

C16H11BrClF2N5 — CID 19152905

IUPAC4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(F)c(Cl)c2)ncnc1Nc1ccc(Br)cc1F
InChIInChI=1S/C16H11BrClF2N5/c17-8-1-4-13(12(20)5-8)25-16-14(21)15(22-7-23-16)24-9-2-3-11(19)10(18)6-9/h1-7H,21H2,(H2,22,23,24,25)
InChIKeyKLWRSJMOMUFUOR-UHFFFAOYSA-N
MW426.65 g/mol
LogP5.24
Rot. Bonds4

About 4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine

4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine (PubChem CID 19152905) has the molecular formula C16H11BrClF2N5 and a molecular weight of 426.65 g/mol. Its IUPAC name is 4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
PubChem CID19152905
Molecular FormulaC16H11BrClF2N5
Molecular Weight426.65 g/mol
Exact Mass424.99
IUPAC Name4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(F)c(Cl)c2)ncnc1Nc1ccc(Br)cc1F
InChIInChI=1S/C16H11BrClF2N5/c17-8-1-4-13(12(20)5-8)25-16-14(21)15(22-7-23-16)24-9-2-3-11(19)10(18)6-9/h1-7H,21H2,(H2,22,23,24,25)
InChIKeyKLWRSJMOMUFUOR-UHFFFAOYSA-N
XLogP5.24
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152959
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
4-N-(4-bromo-2-fluorophenyl)-6-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22543522
4-N-(4-bromo-2-fluorophenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19152924
6-N-(4-bromo-2-fluorophenyl)-4-N-(2,5-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19152923
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150562
5-bromo-2-N-(3-chloro-4-fluorophenyl)pyridine-2,3-diamine
CID 61227501
1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547511
6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
CID 19136830
6-N-(3-chloro-4-fluorophenyl)-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine
CID 19144805
4-N-(3-chloro-4-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150565
6-N-(3-chloro-4-fluorophenyl)-4-N-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 19145485

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine (CID 19152905) is 4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine is Nc1c(Nc2ccc(F)c(Cl)c2)ncnc1Nc1ccc(Br)cc1F.
What is the InChIKey of 4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine?
The InChIKey is KLWRSJMOMUFUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF2N5/c17-8-1-4-13(12(20)5-8)25-16-14(21)15(22-7-23-16)24-9-2-3-11(19)10(18)6-9/h1-7H,21H2,(H2,22,23,24,25).
What are the key properties of 4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine?
4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine has a molecular weight of 426.65 g/mol, XLogP of 5.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19152905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).