4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

C22H24F3N7O — CID 58863822

IUPAC4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCN(C)c1cc(Nc2cccc(OC(F)(F)F)c2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C22H24F3N7O/c1-30(2)20-15-18(27-16-6-5-7-17(14-16)33-22(23,24)25)28-21(29-20)32-12-10-31(11-13-32)19-8-3-4-9-26-19/h3-9,14-15H,10-13H2,1-2H3,(H,27,28,29)
InChIKeyUMHXCZMDRMWFON-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.91
Rot. Bonds6

About 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 58863822) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
PubChem CID58863822
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCN(C)c1cc(Nc2cccc(OC(F)(F)F)c2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C22H24F3N7O/c1-30(2)20-15-18(27-16-6-5-7-17(14-16)33-22(23,24)25)28-21(29-20)32-12-10-31(11-13-32)19-8-3-4-9-26-19/h3-9,14-15H,10-13H2,1-2H3,(H,27,28,29)
InChIKeyUMHXCZMDRMWFON-UHFFFAOYSA-N
XLogP3.91
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 58863822) is 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is CN(C)c1cc(Nc2cccc(OC(F)(F)F)c2)nc(N2CCN(c3ccccn3)CC2)n1.
What is the InChIKey of 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The InChIKey is UMHXCZMDRMWFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O/c1-30(2)20-15-18(27-16-6-5-7-17(14-16)33-22(23,24)25)28-21(29-20)32-12-10-31(11-13-32)19-8-3-4-9-26-19/h3-9,14-15H,10-13H2,1-2H3,(H,27,28,29).
What are the key properties of 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 459.48 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 58863822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).