2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

C23H24F3N5O2 — CID 54764411

IUPAC2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(OC(F)(F)F)cc3)cc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H24F3N5O2/c1-32-18-9-5-17(6-10-18)28-22-29-20(15-21(30-22)31-13-3-2-4-14-31)27-16-7-11-19(12-8-16)33-23(24,25)26/h5-12,15H,2-4,13-14H2,1H3,(H2,27,28,29,30)
InChIKeyIEPZREPGCVYQOI-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.86
Rot. Bonds7

About 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 54764411) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID54764411
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(OC(F)(F)F)cc3)cc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H24F3N5O2/c1-32-18-9-5-17(6-10-18)28-22-29-20(15-21(30-22)31-13-3-2-4-14-31)27-16-7-11-19(12-8-16)33-23(24,25)26/h5-12,15H,2-4,13-14H2,1H3,(H2,27,28,29,30)
InChIKeyIEPZREPGCVYQOI-UHFFFAOYSA-N
XLogP5.86
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (CID 54764411) is 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is COc1ccc(Nc2nc(Nc3ccc(OC(F)(F)F)cc3)cc(N3CCCCC3)n2)cc1.
What is the InChIKey of 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is IEPZREPGCVYQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-32-18-9-5-17(6-10-18)28-22-29-20(15-21(30-22)31-13-3-2-4-14-31)27-16-7-11-19(12-8-16)33-23(24,25)26/h5-12,15H,2-4,13-14H2,1H3,(H2,27,28,29,30).
What are the key properties of 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 459.47 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 54764411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).