N-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine

C22H21F3N4O — CID 133413468

IUPACN-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NC(CC2CCOC2)c2ccccc2)nc(-c2ccccn2)n1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)19-13-20(29-21(28-19)17-8-4-5-10-26-17)27-18(12-15-9-11-30-14-15)16-6-2-1-3-7-16/h1-8,10,13,15,18H,9,11-12,14H2,(H,27,28,29)
InChIKeyPBFDXVLGSNSIOR-UHFFFAOYSA-N
MW414.43 g/mol
LogP5.14
Rot. Bonds6

About N-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine

N-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 133413468) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID133413468
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC NameN-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NC(CC2CCOC2)c2ccccc2)nc(-c2ccccn2)n1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)19-13-20(29-21(28-19)17-8-4-5-10-26-17)27-18(12-15-9-11-30-14-15)16-6-2-1-3-7-16/h1-8,10,13,15,18H,9,11-12,14H2,(H,27,28,29)
InChIKeyPBFDXVLGSNSIOR-UHFFFAOYSA-N
XLogP5.14
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine (CID 133413468) is N-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1cc(NC(CC2CCOC2)c2ccccc2)nc(-c2ccccn2)n1.
What is the InChIKey of N-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is PBFDXVLGSNSIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c23-22(24,25)19-13-20(29-21(28-19)17-8-4-5-10-26-17)27-18(12-15-9-11-30-14-15)16-6-2-1-3-7-16/h1-8,10,13,15,18H,9,11-12,14H2,(H,27,28,29).
What are the key properties of N-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine?
N-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 414.43 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 133413468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).