5-isocyano-2-phenacyl-4-phenyl-1H-pyrimidin-6-one

C19H13N3O2 — CID 140704417

IUPAC5-isocyano-2-phenacyl-4-phenyl-1H-pyrimidin-6-one
SMILES[C-]#[N+]c1c(-c2ccccc2)nc(CC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C19H13N3O2/c1-20-18-17(14-10-6-3-7-11-14)21-16(22-19(18)24)12-15(23)13-8-4-2-5-9-13/h2-11H,12H2,(H,21,22,24)
InChIKeyGVTRGQWPQDIJPP-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.41
Rot. Bonds4

About 5-isocyano-2-phenacyl-4-phenyl-1H-pyrimidin-6-one

5-isocyano-2-phenacyl-4-phenyl-1H-pyrimidin-6-one (PubChem CID 140704417) has the molecular formula C19H13N3O2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-isocyano-2-phenacyl-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-isocyano-2-phenacyl-4-phenyl-1H-pyrimidin-6-one
PubChem CID140704417
Molecular FormulaC19H13N3O2
Molecular Weight315.33 g/mol
Exact Mass315.10
IUPAC Name5-isocyano-2-phenacyl-4-phenyl-1H-pyrimidin-6-one
SMILES[C-]#[N+]c1c(-c2ccccc2)nc(CC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C19H13N3O2/c1-20-18-17(14-10-6-3-7-11-14)21-16(22-19(18)24)12-15(23)13-8-4-2-5-9-13/h2-11H,12H2,(H,21,22,24)
InChIKeyGVTRGQWPQDIJPP-UHFFFAOYSA-N
XLogP3.41
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-phenacyl-4-phenyl-1H-imidazole-5-carboxylate
CID 134910208
6-phenacyl-1H-1,3,5-triazine-2,4-dione
CID 17065353
2-[2-(4-methylphenyl)-2-oxoethyl]-6,7-diphenyl-4H-imidazo[1,2-b][1,2,4]triazin-3-one
CID 135399557
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenylethanone
CID 14068559
1-phenyl-2-(5-propan-2-yl-1H-imidazol-2-yl)ethanone
CID 22258161
2-(4,5-diphenyl-1H-imidazol-2-yl)-1-morpholin-4-ylethanone
CID 54562196
2-(1H-benzimidazol-2-yl)-1-(4-hydroxy-1-methyl-3-phenylpyrazol-5-yl)ethanone
CID 58188729
2-butyl-5-methyl-4-phenyl-1H-pyrimidin-6-one
CID 136764378
5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 157250404
(4,5-diphenyl-1H-imidazol-2-yl)methanol
CID 63926988
2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-phenylethanone
CID 134858282
4,6-dichloro-3-isocyano-2-phenylpyridine
CID 123187056

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-phenacyl-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 5-isocyano-2-phenacyl-4-phenyl-1H-pyrimidin-6-one (CID 140704417) is 5-isocyano-2-phenacyl-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-isocyano-2-phenacyl-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-isocyano-2-phenacyl-4-phenyl-1H-pyrimidin-6-one is [C-]#[N+]c1c(-c2ccccc2)nc(CC(=O)c2ccccc2)[nH]c1=O.
What is the InChIKey of 5-isocyano-2-phenacyl-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is GVTRGQWPQDIJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2/c1-20-18-17(14-10-6-3-7-11-14)21-16(22-19(18)24)12-15(23)13-8-4-2-5-9-13/h2-11H,12H2,(H,21,22,24).
What are the key properties of 5-isocyano-2-phenacyl-4-phenyl-1H-pyrimidin-6-one?
5-isocyano-2-phenacyl-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 315.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2-phenacyl-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 140704417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).