N-[1,1,1-trichloro-3-(6-oxo-1H-pyrimidin-2-yl)propan-2-yl]benzamide

C14H12Cl3N3O2 — CID 171977781

IUPACN-[1,1,1-trichloro-3-(6-oxo-1H-pyrimidin-2-yl)propan-2-yl]benzamide
SMILESO=C(NC(Cc1nccc(=O)[nH]1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C14H12Cl3N3O2/c15-14(16,17)10(8-11-18-7-6-12(21)20-11)19-13(22)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,19,22)(H,18,20,21)
InChIKeyBBBXIJUTWWFDKL-UHFFFAOYSA-N
MW360.63 g/mol
LogP2.48
Rot. Bonds4

About N-[1,1,1-trichloro-3-(6-oxo-1H-pyrimidin-2-yl)propan-2-yl]benzamide

N-[1,1,1-trichloro-3-(6-oxo-1H-pyrimidin-2-yl)propan-2-yl]benzamide (PubChem CID 171977781) has the molecular formula C14H12Cl3N3O2 and a molecular weight of 360.63 g/mol. Its IUPAC name is N-[1,1,1-trichloro-3-(6-oxo-1H-pyrimidin-2-yl)propan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1,1,1-trichloro-3-(6-oxo-1H-pyrimidin-2-yl)propan-2-yl]benzamide
PubChem CID171977781
Molecular FormulaC14H12Cl3N3O2
Molecular Weight360.63 g/mol
Exact Mass359.00
IUPAC NameN-[1,1,1-trichloro-3-(6-oxo-1H-pyrimidin-2-yl)propan-2-yl]benzamide
SMILESO=C(NC(Cc1nccc(=O)[nH]1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C14H12Cl3N3O2/c15-14(16,17)10(8-11-18-7-6-12(21)20-11)19-13(22)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,19,22)(H,18,20,21)
InChIKeyBBBXIJUTWWFDKL-UHFFFAOYSA-N
XLogP2.48
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.63
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzamido-4,4,4-trifluorobutanoic acid
CID 3487458
N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide
CID 99670539
N-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide
CID 3540666
N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide
CID 2776004
N-[2,2,2-trichloro-1-[(6-chloro-3-pyridinyl)amino]ethyl]benzamide
CID 123488159
N-benzhydryl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2212940
(1S)-1-benzamido-2,2,2-trichloroethanesulfonate
CID 2252685
N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide
CID 2830410
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28914087
2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
CID 162789611
N-(1-chloropropan-2-yl)benzamide
CID 3683093
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746

Frequently Asked Questions

What is the IUPAC name of N-[1,1,1-trichloro-3-(6-oxo-1H-pyrimidin-2-yl)propan-2-yl]benzamide?
The IUPAC name of N-[1,1,1-trichloro-3-(6-oxo-1H-pyrimidin-2-yl)propan-2-yl]benzamide (CID 171977781) is N-[1,1,1-trichloro-3-(6-oxo-1H-pyrimidin-2-yl)propan-2-yl]benzamide.
What is the SMILES notation for N-[1,1,1-trichloro-3-(6-oxo-1H-pyrimidin-2-yl)propan-2-yl]benzamide?
The canonical SMILES for N-[1,1,1-trichloro-3-(6-oxo-1H-pyrimidin-2-yl)propan-2-yl]benzamide is O=C(NC(Cc1nccc(=O)[nH]1)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of N-[1,1,1-trichloro-3-(6-oxo-1H-pyrimidin-2-yl)propan-2-yl]benzamide?
The InChIKey is BBBXIJUTWWFDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3N3O2/c15-14(16,17)10(8-11-18-7-6-12(21)20-11)19-13(22)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,19,22)(H,18,20,21).
What are the key properties of N-[1,1,1-trichloro-3-(6-oxo-1H-pyrimidin-2-yl)propan-2-yl]benzamide?
N-[1,1,1-trichloro-3-(6-oxo-1H-pyrimidin-2-yl)propan-2-yl]benzamide has a molecular weight of 360.63 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,1-trichloro-3-(6-oxo-1H-pyrimidin-2-yl)propan-2-yl]benzamide is sourced from PubChem (CID 171977781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).