2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

C24H26F3N5O — CID 57392518

IUPAC2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NCc3cccc(C(F)(F)F)c3)cc(N3CCCCC3)n2)cc1
InChIInChI=1S/C24H26F3N5O/c1-33-20-10-8-19(9-11-20)29-23-30-21(15-22(31-23)32-12-3-2-4-13-32)28-16-17-6-5-7-18(14-17)24(25,26)27/h5-11,14-15H,2-4,12-13,16H2,1H3,(H2,28,29,30,31)
InChIKeyYOMBQICNEWLJCX-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.85
Rot. Bonds7

About 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 57392518) has the molecular formula C24H26F3N5O and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID57392518
Molecular FormulaC24H26F3N5O
Molecular Weight457.50 g/mol
Exact Mass457.21
IUPAC Name2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NCc3cccc(C(F)(F)F)c3)cc(N3CCCCC3)n2)cc1
InChIInChI=1S/C24H26F3N5O/c1-33-20-10-8-19(9-11-20)29-23-30-21(15-22(31-23)32-12-3-2-4-13-32)28-16-17-6-5-7-18(14-17)24(25,26)27/h5-11,14-15H,2-4,12-13,16H2,1H3,(H2,28,29,30,31)
InChIKeyYOMBQICNEWLJCX-UHFFFAOYSA-N
XLogP5.85
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 57392518) is 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is COc1ccc(Nc2nc(NCc3cccc(C(F)(F)F)c3)cc(N3CCCCC3)n2)cc1.
What is the InChIKey of 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is YOMBQICNEWLJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O/c1-33-20-10-8-19(9-11-20)29-23-30-21(15-22(31-23)32-12-3-2-4-13-32)28-16-17-6-5-7-18(14-17)24(25,26)27/h5-11,14-15H,2-4,12-13,16H2,1H3,(H2,28,29,30,31).
What are the key properties of 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 457.50 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 57392518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).