6-pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine

C20H14F3N7O — CID 67105562

IUPAC6-pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(Oc3ccnc(C(F)(F)F)c3)cc2)c(-c2cncnc2)n1
InChIInChI=1S/C20H14F3N7O/c21-20(22,23)15-7-14(5-6-28-15)31-13-3-1-11(2-4-13)16-17(12-8-26-10-27-9-12)29-19(25)30-18(16)24/h1-10H,(H4,24,25,29,30)
InChIKeyKXCFJRYYURYWRG-UHFFFAOYSA-N
MW425.37 g/mol
LogP3.97
Rot. Bonds4

About 6-pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine

6-pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine (PubChem CID 67105562) has the molecular formula C20H14F3N7O and a molecular weight of 425.37 g/mol. Its IUPAC name is 6-pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine
PubChem CID67105562
Molecular FormulaC20H14F3N7O
Molecular Weight425.37 g/mol
Exact Mass425.12
IUPAC Name6-pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(Oc3ccnc(C(F)(F)F)c3)cc2)c(-c2cncnc2)n1
InChIInChI=1S/C20H14F3N7O/c21-20(22,23)15-7-14(5-6-28-15)31-13-3-1-11(2-4-13)16-17(12-8-26-10-27-9-12)29-19(25)30-18(16)24/h1-10H,(H4,24,25,29,30)
InChIKeyKXCFJRYYURYWRG-UHFFFAOYSA-N
XLogP3.97
TPSA125.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine (CID 67105562) is 6-pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine is Nc1nc(N)c(-c2ccc(Oc3ccnc(C(F)(F)F)c3)cc2)c(-c2cncnc2)n1.
What is the InChIKey of 6-pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?
The InChIKey is KXCFJRYYURYWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N7O/c21-20(22,23)15-7-14(5-6-28-15)31-13-3-1-11(2-4-13)16-17(12-8-26-10-27-9-12)29-19(25)30-18(16)24/h1-10H,(H4,24,25,29,30).
What are the key properties of 6-pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?
6-pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine has a molecular weight of 425.37 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 67105562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).