5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione

C19H15ClFN3O3 — CID 1491921

IUPAC5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESC/C(=N\Cc1ccccc1Cl)c1c(O)n(-c2ccccc2F)c(=O)[nH]c1=O
InChIInChI=1S/C19H15ClFN3O3/c1-11(22-10-12-6-2-3-7-13(12)20)16-17(25)23-19(27)24(18(16)26)15-9-5-4-8-14(15)21/h2-9,26H,10H2,1H3,(H,23,25,27)/b22-11+
InChIKeyABKNTFCOHIXEDI-SSDVNMTOSA-N
MW387.80 g/mol
LogP3.03
Rot. Bonds4

About 5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione

5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 1491921) has the molecular formula C19H15ClFN3O3 and a molecular weight of 387.80 g/mol. Its IUPAC name is 5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID1491921
Molecular FormulaC19H15ClFN3O3
Molecular Weight387.80 g/mol
Exact Mass387.08
IUPAC Name5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESC/C(=N\Cc1ccccc1Cl)c1c(O)n(-c2ccccc2F)c(=O)[nH]c1=O
InChIInChI=1S/C19H15ClFN3O3/c1-11(22-10-12-6-2-3-7-13(12)20)16-17(25)23-19(27)24(18(16)26)15-9-5-4-8-14(15)21/h2-9,26H,10H2,1H3,(H,23,25,27)/b22-11+
InChIKeyABKNTFCOHIXEDI-SSDVNMTOSA-N
XLogP3.03
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyphenyl)-6-hydroxy-5-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]pyrimidine-2,4-dione
CID 1491927
1-(2-ethoxyphenyl)-5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 1491924
5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 3349937
6-hydroxy-5-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 1491953
N'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
CID 1492052
5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3725324
5-[N-[2-(diethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3798909
1-benzyl-5-(N-benzyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 747588
5-fluoro-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 112598333
6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione
CID 4270289
4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728422
6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione
CID 135896413

Frequently Asked Questions

What is the IUPAC name of 5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione (CID 1491921) is 5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione is C/C(=N\Cc1ccccc1Cl)c1c(O)n(-c2ccccc2F)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is ABKNTFCOHIXEDI-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H15ClFN3O3/c1-11(22-10-12-6-2-3-7-13(12)20)16-17(25)23-19(27)24(18(16)26)15-9-5-4-8-14(15)21/h2-9,26H,10H2,1H3,(H,23,25,27)/b22-11+.
What are the key properties of 5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 387.80 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1491921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).