5-chloro-2-N-[4-(trifluoromethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C18H11ClF6N4O — CID 156768859

IUPAC5-chloro-2-N-[4-(trifluoromethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)Oc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H11ClF6N4O/c19-14-9-26-16(28-11-4-6-13(7-5-11)30-18(23,24)25)29-15(14)27-12-3-1-2-10(8-12)17(20,21)22/h1-9H,(H2,26,27,28,29)
InChIKeyGTMQIKCQGDSJKP-UHFFFAOYSA-N
MW448.75 g/mol
LogP6.53
Rot. Bonds5

About 5-chloro-2-N-[4-(trifluoromethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-[4-(trifluoromethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 156768859) has the molecular formula C18H11ClF6N4O and a molecular weight of 448.75 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(trifluoromethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-(trifluoromethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID156768859
Molecular FormulaC18H11ClF6N4O
Molecular Weight448.75 g/mol
Exact Mass448.05
IUPAC Name5-chloro-2-N-[4-(trifluoromethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)Oc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H11ClF6N4O/c19-14-9-26-16(28-11-4-6-13(7-5-11)30-18(23,24)25)29-15(14)27-12-3-1-2-10(8-12)17(20,21)22/h1-9H,(H2,26,27,28,29)
InChIKeyGTMQIKCQGDSJKP-UHFFFAOYSA-N
XLogP6.53
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.75
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(trifluoromethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-(trifluoromethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 156768859) is 5-chloro-2-N-[4-(trifluoromethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-(trifluoromethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-(trifluoromethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is FC(F)(F)Oc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 5-chloro-2-N-[4-(trifluoromethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is GTMQIKCQGDSJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF6N4O/c19-14-9-26-16(28-11-4-6-13(7-5-11)30-18(23,24)25)29-15(14)27-12-3-1-2-10(8-12)17(20,21)22/h1-9H,(H2,26,27,28,29).
What are the key properties of 5-chloro-2-N-[4-(trifluoromethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[4-(trifluoromethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 448.75 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-(trifluoromethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156768859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).