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

C17H11Cl3F3N5 — CID 19146769

IUPAC6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H11Cl3F3N5/c18-8-1-3-12(20)13(5-8)28-16-14(24)15(25-7-26-16)27-9-2-4-11(19)10(6-9)17(21,22)23/h1-7H,24H2,(H2,25,26,27,28)
InChIKeyXBWOVPMDPKXDFQ-UHFFFAOYSA-N
MW448.66 g/mol
LogP6.53
Rot. Bonds4

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

6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine (PubChem CID 19146769) has the molecular formula C17H11Cl3F3N5 and a molecular weight of 448.66 g/mol. Its IUPAC name is 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine
PubChem CID19146769
Molecular FormulaC17H11Cl3F3N5
Molecular Weight448.66 g/mol
Exact Mass447.00
IUPAC Name6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H11Cl3F3N5/c18-8-1-3-12(20)13(5-8)28-16-14(24)15(25-7-26-16)27-9-2-4-11(19)10(6-9)17(21,22)23/h1-7H,24H2,(H2,25,26,27,28)
InChIKeyXBWOVPMDPKXDFQ-UHFFFAOYSA-N
XLogP6.53
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.66
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22547312
4-N-(2-chlorophenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19147954
6-chloro-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 23477599
6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19150564
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine
CID 19144804
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153044
N'-[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19152376
methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19146267
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22541228
N'-[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carbohydrazide
CID 19151977
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19139170
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 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine (CID 19146769) is 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine is Nc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine?
The InChIKey is XBWOVPMDPKXDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3F3N5/c18-8-1-3-12(20)13(5-8)28-16-14(24)15(25-7-26-16)27-9-2-4-11(19)10(6-9)17(21,22)23/h1-7H,24H2,(H2,25,26,27,28).
What are the key properties of 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine?
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine has a molecular weight of 448.66 g/mol, XLogP of 6.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19146769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).