2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine

C28H20F3N5O — CID 4602862

IUPAC2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccc(-c2cncc(-c3cc(NCc4cccnc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C28H20F3N5O/c29-28(30,31)37-24-10-8-20(9-11-24)22-13-23(18-33-17-22)25-14-26(34-16-19-5-4-12-32-15-19)36-27(35-25)21-6-2-1-3-7-21/h1-15,17-18H,16H2,(H,34,35,36)
InChIKeyJELLTHOSOSDQAW-UHFFFAOYSA-N
MW499.50 g/mol
LogP6.78
Rot. Bonds7

About 2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine

2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine (PubChem CID 4602862) has the molecular formula C28H20F3N5O and a molecular weight of 499.50 g/mol. Its IUPAC name is 2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine
PubChem CID4602862
Molecular FormulaC28H20F3N5O
Molecular Weight499.50 g/mol
Exact Mass499.16
IUPAC Name2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccc(-c2cncc(-c3cc(NCc4cccnc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C28H20F3N5O/c29-28(30,31)37-24-10-8-20(9-11-24)22-13-23(18-33-17-22)25-14-26(34-16-19-5-4-12-32-15-19)36-27(35-25)21-6-2-1-3-7-21/h1-15,17-18H,16H2,(H,34,35,36)
InChIKeyJELLTHOSOSDQAW-UHFFFAOYSA-N
XLogP6.78
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine with MolForge

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Related Compounds

N-benzyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine
CID 3507207
6-N-benzyl-2-phenyl-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112881219
N,N-diethyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine
CID 3323057
6-N-[(4-methylphenyl)methyl]-2-phenyl-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112881246
6-[5-(4-fluorophenyl)-3-pyridinyl]-2-phenyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 3472012
6-N-butyl-2-phenyl-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112879729
2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 101255631
4-[2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-yl]morpholine
CID 4086238
N-(furan-2-ylmethyl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidin-4-amine
CID 4099468
N-(4-methoxyphenyl)-6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-phenylpyrimidin-4-amine
CID 3590375
N-(4-fluorophenyl)-2-phenyl-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 112854101
N-pentyl-2-phenyl-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 112854090

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine (CID 4602862) is 2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine is FC(F)(F)Oc1ccc(-c2cncc(-c3cc(NCc4cccnc4)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine?
The InChIKey is JELLTHOSOSDQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N5O/c29-28(30,31)37-24-10-8-20(9-11-24)22-13-23(18-33-17-22)25-14-26(34-16-19-5-4-12-32-15-19)36-27(35-25)21-6-2-1-3-7-21/h1-15,17-18H,16H2,(H,34,35,36).
What are the key properties of 2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine?
2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine has a molecular weight of 499.50 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(pyridin-3-ylmethyl)-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 4602862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).