6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine

C24H20F3N5O — CID 155565793

IUPAC6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCOc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(C(F)(F)F)n1
InChIInChI=1S/C24H20F3N5O/c1-33-21-11-3-2-10-19(21)20-14-22(31-23(30-20)24(25,26)27)32(15-17-8-4-6-12-28-17)16-18-9-5-7-13-29-18/h2-14H,15-16H2,1H3
InChIKeyXBAKOSLCHFYXQV-UHFFFAOYSA-N
MW451.45 g/mol
LogP5.17
Rot. Bonds7

About 6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine

6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 155565793) has the molecular formula C24H20F3N5O and a molecular weight of 451.45 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID155565793
Molecular FormulaC24H20F3N5O
Molecular Weight451.45 g/mol
Exact Mass451.16
IUPAC Name6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCOc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(C(F)(F)F)n1
InChIInChI=1S/C24H20F3N5O/c1-33-21-11-3-2-10-19(21)20-14-22(31-23(30-20)24(25,26)27)32(15-17-8-4-6-12-28-17)16-18-9-5-7-13-29-18/h2-14H,15-16H2,1H3
InChIKeyXBAKOSLCHFYXQV-UHFFFAOYSA-N
XLogP5.17
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine (CID 155565793) is 6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine is COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(C(F)(F)F)n1.
What is the InChIKey of 6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is XBAKOSLCHFYXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O/c1-33-21-11-3-2-10-19(21)20-14-22(31-23(30-20)24(25,26)27)32(15-17-8-4-6-12-28-17)16-18-9-5-7-13-29-18/h2-14H,15-16H2,1H3.
What are the key properties of 6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine?
6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 451.45 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 155565793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).