2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide

C25H20F3N5O2 — CID 21345727

IUPAC2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
SMILESCC(Nc1nccc(-c2cc(C(N)=O)c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C25H20F3N5O2/c1-14(15-6-3-2-4-7-15)31-24-30-11-10-20(32-24)18-13-19(22(29)34)23(35)33-21(18)16-8-5-9-17(12-16)25(26,27)28/h2-14H,1H3,(H2,29,34)(H,33,35)(H,30,31,32)
InChIKeyKGJKBLHHUKTMBX-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.79
Rot. Bonds6

About 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide

2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide (PubChem CID 21345727) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
PubChem CID21345727
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
SMILESCC(Nc1nccc(-c2cc(C(N)=O)c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C25H20F3N5O2/c1-14(15-6-3-2-4-7-15)31-24-30-11-10-20(32-24)18-13-19(22(29)34)23(35)33-21(18)16-8-5-9-17(12-16)25(26,27)28/h2-14H,1H3,(H2,29,34)(H,33,35)(H,30,31,32)
InChIKeyKGJKBLHHUKTMBX-UHFFFAOYSA-N
XLogP4.79
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide (CID 21345727) is 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide is CC(Nc1nccc(-c2cc(C(N)=O)c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
The InChIKey is KGJKBLHHUKTMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c1-14(15-6-3-2-4-7-15)31-24-30-11-10-20(32-24)18-13-19(22(29)34)23(35)33-21(18)16-8-5-9-17(12-16)25(26,27)28/h2-14H,1H3,(H2,29,34)(H,33,35)(H,30,31,32).
What are the key properties of 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide has a molecular weight of 479.46 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 21345727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).