5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione

C21H19N3O3 — CID 1409762

IUPAC5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
SMILESC/C(=N\c1ccc2c(c1)CCC2)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H19N3O3/c1-13(22-16-11-10-14-6-5-7-15(14)12-16)18-19(25)23-21(27)24(20(18)26)17-8-3-2-4-9-17/h2-4,8-12,26H,5-7H2,1H3,(H,23,25,27)/b22-13+
InChIKeyFJJBKMCRWHZUMF-LPYMAVHISA-N
MW361.40 g/mol
LogP2.86
Rot. Bonds3

About 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione

5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione (PubChem CID 1409762) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
PubChem CID1409762
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
SMILESC/C(=N\c1ccc2c(c1)CCC2)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H19N3O3/c1-13(22-16-11-10-14-6-5-7-15(14)12-16)18-19(25)23-21(27)24(20(18)26)17-8-3-2-4-9-17/h2-4,8-12,26H,5-7H2,1H3,(H,23,25,27)/b22-13+
InChIKeyFJJBKMCRWHZUMF-LPYMAVHISA-N
XLogP2.86
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The IUPAC name of 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione (CID 1409762) is 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The canonical SMILES for 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione is C/C(=N\c1ccc2c(c1)CCC2)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The InChIKey is FJJBKMCRWHZUMF-LPYMAVHISA-N. The full InChI is InChI=1S/C21H19N3O3/c1-13(22-16-11-10-14-6-5-7-15(14)12-16)18-19(25)23-21(27)24(20(18)26)17-8-3-2-4-9-17/h2-4,8-12,26H,5-7H2,1H3,(H,23,25,27)/b22-13+.
What are the key properties of 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione has a molecular weight of 361.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 1409762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).