2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine

C17H13F3N4O — CID 70693648

IUPAC2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine
SMILESNc1ccnc(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)11-1-5-13(6-2-11)25-14-7-3-12(4-8-14)23-16-22-10-9-15(21)24-16/h1-10H,(H3,21,22,23,24)
InChIKeyUYHQZAYRYVKPCY-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.61
Rot. Bonds4

About 2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine

2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine (PubChem CID 70693648) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine
PubChem CID70693648
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine
SMILESNc1ccnc(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)11-1-5-13(6-2-11)25-14-7-3-12(4-8-14)23-16-22-10-9-15(21)24-16/h1-10H,(H3,21,22,23,24)
InChIKeyUYHQZAYRYVKPCY-UHFFFAOYSA-N
XLogP4.61
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine (CID 70693648) is 2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine is Nc1ccnc(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of 2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine?
The InChIKey is UYHQZAYRYVKPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c18-17(19,20)11-1-5-13(6-2-11)25-14-7-3-12(4-8-14)23-16-22-10-9-15(21)24-16/h1-10H,(H3,21,22,23,24).
What are the key properties of 2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine?
2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine has a molecular weight of 346.31 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 70693648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).