4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine

C25H12Cl2F9N3O2 — CID 24891171

IUPAC4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine
SMILESNc1c(Oc2ccc(Cl)c(C(F)(F)F)c2)nc(-c2ccc(C(F)(F)F)cc2)nc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H12Cl2F9N3O2/c26-17-7-5-13(9-15(17)24(31,32)33)40-21-19(37)22(41-14-6-8-18(27)16(10-14)25(34,35)36)39-20(38-21)11-1-3-12(4-2-11)23(28,29)30/h1-10H,37H2
InChIKeyXKZKAUJVMALHQQ-UHFFFAOYSA-N
MW628.28 g/mol
LogP9.67
Rot. Bonds5

About 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine

4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine (PubChem CID 24891171) has the molecular formula C25H12Cl2F9N3O2 and a molecular weight of 628.28 g/mol. Its IUPAC name is 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine.

Molecular Properties

Compound Name4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine
PubChem CID24891171
Molecular FormulaC25H12Cl2F9N3O2
Molecular Weight628.28 g/mol
Exact Mass627.02
IUPAC Name4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine
SMILESNc1c(Oc2ccc(Cl)c(C(F)(F)F)c2)nc(-c2ccc(C(F)(F)F)cc2)nc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H12Cl2F9N3O2/c26-17-7-5-13(9-15(17)24(31,32)33)40-21-19(37)22(41-14-6-8-18(27)16(10-14)25(34,35)36)39-20(38-21)11-1-3-12(4-2-11)23(28,29)30/h1-10H,37H2
InChIKeyXKZKAUJVMALHQQ-UHFFFAOYSA-N
XLogP9.67
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.28
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine?
The IUPAC name of 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine (CID 24891171) is 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine.
What is the SMILES notation for 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine?
The canonical SMILES for 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine is Nc1c(Oc2ccc(Cl)c(C(F)(F)F)c2)nc(-c2ccc(C(F)(F)F)cc2)nc1Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine?
The InChIKey is XKZKAUJVMALHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12Cl2F9N3O2/c26-17-7-5-13(9-15(17)24(31,32)33)40-21-19(37)22(41-14-6-8-18(27)16(10-14)25(34,35)36)39-20(38-21)11-1-3-12(4-2-11)23(28,29)30/h1-10H,37H2.
What are the key properties of 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine?
4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine has a molecular weight of 628.28 g/mol, XLogP of 9.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-chloro-3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine is sourced from PubChem (CID 24891171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).