4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine

C17H12ClF4N5 — CID 22541228

IUPAC4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(F)cc2)ncnc1Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H12ClF4N5/c18-12-6-1-9(17(20,21)22)7-13(12)27-16-14(23)15(24-8-25-16)26-11-4-2-10(19)3-5-11/h1-8H,23H2,(H2,24,25,26,27)
InChIKeyLXAZVMIXLOZYIU-UHFFFAOYSA-N
MW397.76 g/mol
LogP5.36
Rot. Bonds4

About 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine (PubChem CID 22541228) has the molecular formula C17H12ClF4N5 and a molecular weight of 397.76 g/mol. Its IUPAC name is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
PubChem CID22541228
Molecular FormulaC17H12ClF4N5
Molecular Weight397.76 g/mol
Exact Mass397.07
IUPAC Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(F)cc2)ncnc1Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H12ClF4N5/c18-12-6-1-9(17(20,21)22)7-13(12)27-16-14(23)15(24-8-25-16)26-11-4-2-10(19)3-5-11/h1-8H,23H2,(H2,24,25,26,27)
InChIKeyLXAZVMIXLOZYIU-UHFFFAOYSA-N
XLogP5.36
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.76
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541226
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541112
4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 22541316
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 22541138
6-N-(4-fluorophenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148458
4-N-(2-chlorophenyl)-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19147903
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine
CID 22541271
4-N-butan-2-yl-6-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541308
4-N,6-N-bis(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19148988
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22541281
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 19146769
4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22547329

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine (CID 22541228) is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine is Nc1c(Nc2ccc(F)cc2)ncnc1Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine?
The InChIKey is LXAZVMIXLOZYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4N5/c18-12-6-1-9(17(20,21)22)7-13(12)27-16-14(23)15(24-8-25-16)26-11-4-2-10(19)3-5-11/h1-8H,23H2,(H2,24,25,26,27).
What are the key properties of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine?
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine has a molecular weight of 397.76 g/mol, XLogP of 5.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22541228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).