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

C16H11Cl3FN5 — CID 22546908

IUPAC6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(F)c(Cl)c2)ncnc1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl3FN5/c17-10-3-1-8(5-11(10)18)24-15-14(21)16(23-7-22-15)25-9-2-4-13(20)12(19)6-9/h1-7H,21H2,(H2,22,23,24,25)
InChIKeyJYDNMDFEIVSEEJ-UHFFFAOYSA-N
MW398.66 g/mol
LogP5.65
Rot. Bonds4

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

6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine (PubChem CID 22546908) has the molecular formula C16H11Cl3FN5 and a molecular weight of 398.66 g/mol. Its IUPAC name is 6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
PubChem CID22546908
Molecular FormulaC16H11Cl3FN5
Molecular Weight398.66 g/mol
Exact Mass397.01
IUPAC Name6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(F)c(Cl)c2)ncnc1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl3FN5/c17-10-3-1-8(5-11(10)18)24-15-14(21)16(23-7-22-15)25-9-2-4-13(20)12(19)6-9/h1-7H,21H2,(H2,22,23,24,25)
InChIKeyJYDNMDFEIVSEEJ-UHFFFAOYSA-N
XLogP5.65
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.65
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-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 19145485
4-N-(3-chloro-4-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150565
4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152905
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153095
6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,5,6-triamine
CID 19135885
4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136643
6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
CID 19136830
4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine
CID 19149738
1-[3-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547514
6-N-(3-chloro-4-fluorophenyl)-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19149642
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine (CID 22546908) is 6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine is Nc1c(Nc2ccc(F)c(Cl)c2)ncnc1Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine?
The InChIKey is JYDNMDFEIVSEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3FN5/c17-10-3-1-8(5-11(10)18)24-15-14(21)16(23-7-22-15)25-9-2-4-13(20)12(19)6-9/h1-7H,21H2,(H2,22,23,24,25).
What are the key properties of 6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine?
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine has a molecular weight of 398.66 g/mol, XLogP of 5.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22546908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).