3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one

C24H18F3N5O3 — CID 22452590

IUPAC3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
SMILESCC(Nc1nccc(-c2cc([N+](=O)[O-])c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C24H18F3N5O3/c1-14(15-6-3-2-4-7-15)29-23-28-11-10-19(30-23)18-13-20(32(34)35)22(33)31-21(18)16-8-5-9-17(12-16)24(25,26)27/h2-14H,1H3,(H,31,33)(H,28,29,30)
InChIKeyQXXKWJDZPHWGAY-UHFFFAOYSA-N
MW481.43 g/mol
LogP5.60
Rot. Bonds6

About 3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one

3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one (PubChem CID 22452590) has the molecular formula C24H18F3N5O3 and a molecular weight of 481.43 g/mol. Its IUPAC name is 3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
PubChem CID22452590
Molecular FormulaC24H18F3N5O3
Molecular Weight481.43 g/mol
Exact Mass481.14
IUPAC Name3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
SMILESCC(Nc1nccc(-c2cc([N+](=O)[O-])c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C24H18F3N5O3/c1-14(15-6-3-2-4-7-15)29-23-28-11-10-19(30-23)18-13-20(32(34)35)22(33)31-21(18)16-8-5-9-17(12-16)24(25,26)27/h2-14H,1H3,(H,31,33)(H,28,29,30)
InChIKeyQXXKWJDZPHWGAY-UHFFFAOYSA-N
XLogP5.60
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one?
The IUPAC name of 3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one (CID 22452590) is 3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one is CC(Nc1nccc(-c2cc([N+](=O)[O-])c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of 3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one?
The InChIKey is QXXKWJDZPHWGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O3/c1-14(15-6-3-2-4-7-15)29-23-28-11-10-19(30-23)18-13-20(32(34)35)22(33)31-21(18)16-8-5-9-17(12-16)24(25,26)27/h2-14H,1H3,(H,31,33)(H,28,29,30).
What are the key properties of 3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one?
3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one has a molecular weight of 481.43 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 22452590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).