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

C18H14Cl2F3N5 — CID 22547312

IUPAC4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESCc1ccc(Cl)cc1Nc1ncnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c1N
InChIInChI=1S/C18H14Cl2F3N5/c1-9-2-3-10(19)6-14(9)28-17-15(24)16(25-8-26-17)27-11-4-5-13(20)12(7-11)18(21,22)23/h2-8H,24H2,1H3,(H2,25,26,27,28)
InChIKeyJEKLXAKUECJYEI-UHFFFAOYSA-N
MW428.25 g/mol
LogP6.18
Rot. Bonds4

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

4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (PubChem CID 22547312) has the molecular formula C18H14Cl2F3N5 and a molecular weight of 428.25 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
PubChem CID22547312
Molecular FormulaC18H14Cl2F3N5
Molecular Weight428.25 g/mol
Exact Mass427.06
IUPAC Name4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESCc1ccc(Cl)cc1Nc1ncnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c1N
InChIInChI=1S/C18H14Cl2F3N5/c1-9-2-3-10(19)6-14(9)28-17-15(24)16(25-8-26-17)27-11-4-5-13(20)12(7-11)18(21,22)23/h2-8H,24H2,1H3,(H2,25,26,27,28)
InChIKeyJEKLXAKUECJYEI-UHFFFAOYSA-N
XLogP6.18
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.25
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (CID 22547312) is 4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is Cc1ccc(Cl)cc1Nc1ncnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c1N.
What is the InChIKey of 4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The InChIKey is JEKLXAKUECJYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N5/c1-9-2-3-10(19)6-14(9)28-17-15(24)16(25-8-26-17)27-11-4-5-13(20)12(7-11)18(21,22)23/h2-8H,24H2,1H3,(H2,25,26,27,28).
What are the key properties of 4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine has a molecular weight of 428.25 g/mol, XLogP of 6.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22547312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).