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

C29H21F3N4O — CID 3507207

IUPACN-benzyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccc(-c2cncc(-c3cc(NCc4ccccc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C29H21F3N4O/c30-29(31,32)37-25-13-11-21(12-14-25)23-15-24(19-33-18-23)26-16-27(34-17-20-7-3-1-4-8-20)36-28(35-26)22-9-5-2-6-10-22/h1-16,18-19H,17H2,(H,34,35,36)
InChIKeySZRKACBEVSDFKF-UHFFFAOYSA-N
MW498.51 g/mol
LogP7.38
Rot. Bonds7

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

N-benzyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine (PubChem CID 3507207) has the molecular formula C29H21F3N4O and a molecular weight of 498.51 g/mol. Its IUPAC name is N-benzyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine
PubChem CID3507207
Molecular FormulaC29H21F3N4O
Molecular Weight498.51 g/mol
Exact Mass498.17
IUPAC NameN-benzyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccc(-c2cncc(-c3cc(NCc4ccccc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C29H21F3N4O/c30-29(31,32)37-25-13-11-21(12-14-25)23-15-24(19-33-18-23)26-16-27(34-17-20-7-3-1-4-8-20)36-28(35-26)22-9-5-2-6-10-22/h1-16,18-19H,17H2,(H,34,35,36)
InChIKeySZRKACBEVSDFKF-UHFFFAOYSA-N
XLogP7.38
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine?
The IUPAC name of N-benzyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine (CID 3507207) is N-benzyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine is FC(F)(F)Oc1ccc(-c2cncc(-c3cc(NCc4ccccc4)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of N-benzyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine?
The InChIKey is SZRKACBEVSDFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O/c30-29(31,32)37-25-13-11-21(12-14-25)23-15-24(19-33-18-23)26-16-27(34-17-20-7-3-1-4-8-20)36-28(35-26)22-9-5-2-6-10-22/h1-16,18-19H,17H2,(H,34,35,36).
What are the key properties of N-benzyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine?
N-benzyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine has a molecular weight of 498.51 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 3507207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).