5-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

C15H17F3N6O — CID 155513582

IUPAC5-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(N2CCN(c3cccc(OC(F)(F)F)c3)CC2)c(N)n1
InChIInChI=1S/C15H17F3N6O/c16-15(17,18)25-11-3-1-2-10(8-11)23-4-6-24(7-5-23)12-9-21-14(20)22-13(12)19/h1-3,8-9H,4-7H2,(H4,19,20,21,22)
InChIKeyKDNLRAFOUIWRQS-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.87
Rot. Bonds3

About 5-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

5-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 155513582) has the molecular formula C15H17F3N6O and a molecular weight of 354.34 g/mol. Its IUPAC name is 5-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID155513582
Molecular FormulaC15H17F3N6O
Molecular Weight354.34 g/mol
Exact Mass354.14
IUPAC Name5-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(N2CCN(c3cccc(OC(F)(F)F)c3)CC2)c(N)n1
InChIInChI=1S/C15H17F3N6O/c16-15(17,18)25-11-3-1-2-10(8-11)23-4-6-24(7-5-23)12-9-21-14(20)22-13(12)19/h1-3,8-9H,4-7H2,(H4,19,20,21,22)
InChIKeyKDNLRAFOUIWRQS-UHFFFAOYSA-N
XLogP1.87
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (CID 155513582) is 5-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is Nc1ncc(N2CCN(c3cccc(OC(F)(F)F)c3)CC2)c(N)n1.
What is the InChIKey of 5-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is KDNLRAFOUIWRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O/c16-15(17,18)25-11-3-1-2-10(8-11)23-4-6-24(7-5-23)12-9-21-14(20)22-13(12)19/h1-3,8-9H,4-7H2,(H4,19,20,21,22).
What are the key properties of 5-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
5-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 354.34 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155513582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).