2-chloro-N-[6-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-3-pyridinyl]acetamide

C12H8ClF3N4O2 — CID 135909410

IUPAC2-chloro-N-[6-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-3-pyridinyl]acetamide
SMILESO=C(CCl)Nc1ccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)nc1
InChIInChI=1S/C12H8ClF3N4O2/c13-4-10(22)18-6-1-2-7(17-5-6)11-19-8(12(14,15)16)3-9(21)20-11/h1-3,5H,4H2,(H,18,22)(H,19,20,21)
InChIKeyYKJLXBHEZBZUHA-UHFFFAOYSA-N
MW332.67 g/mol
LogP2.03
Rot. Bonds3

About 2-chloro-N-[6-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-3-pyridinyl]acetamide

2-chloro-N-[6-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-3-pyridinyl]acetamide (PubChem CID 135909410) has the molecular formula C12H8ClF3N4O2 and a molecular weight of 332.67 g/mol. Its IUPAC name is 2-chloro-N-[6-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[6-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-3-pyridinyl]acetamide
PubChem CID135909410
Molecular FormulaC12H8ClF3N4O2
Molecular Weight332.67 g/mol
Exact Mass332.03
IUPAC Name2-chloro-N-[6-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-3-pyridinyl]acetamide
SMILESO=C(CCl)Nc1ccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)nc1
InChIInChI=1S/C12H8ClF3N4O2/c13-4-10(22)18-6-1-2-7(17-5-6)11-19-8(12(14,15)16)3-9(21)20-11/h1-3,5H,4H2,(H,18,22)(H,19,20,21)
InChIKeyYKJLXBHEZBZUHA-UHFFFAOYSA-N
XLogP2.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-chloro-N-[6-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-3-pyridinyl]acetamide (CID 135909410) is 2-chloro-N-[6-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-chloro-N-[6-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-chloro-N-[6-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-3-pyridinyl]acetamide is O=C(CCl)Nc1ccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)nc1.
What is the InChIKey of 2-chloro-N-[6-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-3-pyridinyl]acetamide?
The InChIKey is YKJLXBHEZBZUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4O2/c13-4-10(22)18-6-1-2-7(17-5-6)11-19-8(12(14,15)16)3-9(21)20-11/h1-3,5H,4H2,(H,18,22)(H,19,20,21).
What are the key properties of 2-chloro-N-[6-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-3-pyridinyl]acetamide?
2-chloro-N-[6-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-3-pyridinyl]acetamide has a molecular weight of 332.67 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 135909410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).