3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

C19H15FN4O5 — CID 121026849

IUPAC3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C19H15FN4O5/c1-11-6-7-13(24(28)29)8-16(11)22-17(25)14-9-21-19(27)23(18(14)26)10-12-4-2-3-5-15(12)20/h2-9H,10H2,1H3,(H,21,27)(H,22,25)
InChIKeyVQMDATMAZRBRHG-UHFFFAOYSA-N
MW398.35 g/mol
LogP2.19
Rot. Bonds5

About 3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121026849) has the molecular formula C19H15FN4O5 and a molecular weight of 398.35 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121026849
Molecular FormulaC19H15FN4O5
Molecular Weight398.35 g/mol
Exact Mass398.10
IUPAC Name3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C19H15FN4O5/c1-11-6-7-13(24(28)29)8-16(11)22-17(25)14-9-21-19(27)23(18(14)26)10-12-4-2-3-5-15(12)20/h2-9H,10H2,1H3,(H,21,27)(H,22,25)
InChIKeyVQMDATMAZRBRHG-UHFFFAOYSA-N
XLogP2.19
TPSA127.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 71778419
N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026748
3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(2-oxochromen-3-yl)-1H-pyrimidine-5-carboxamide
CID 121026804
3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121026900
5-acetyl-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 80642970
N-(3-bromophenyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026754
3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027415
3-[(2-chlorophenyl)methyl]-N-(3-fluoro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027099
3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
CID 165435259
1-[(4-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxopyridine-3-carboxamide
CID 7597772
3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(4-phenoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121026774
3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231385

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121026849) is 3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is VQMDATMAZRBRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O5/c1-11-6-7-13(24(28)29)8-16(11)22-17(25)14-9-21-19(27)23(18(14)26)10-12-4-2-3-5-15(12)20/h2-9H,10H2,1H3,(H,21,27)(H,22,25).
What are the key properties of 3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 398.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).