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

C21H20FN3O6 — CID 121026900

IUPAC3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide
SMILESCOc1cc(NC(=O)c2c[nH]c(=O)n(Cc3ccccc3F)c2=O)cc(OC)c1OC
InChIInChI=1S/C21H20FN3O6/c1-29-16-8-13(9-17(30-2)18(16)31-3)24-19(26)14-10-23-21(28)25(20(14)27)11-12-6-4-5-7-15(12)22/h4-10H,11H2,1-3H3,(H,23,28)(H,24,26)
InChIKeyZOKJQRBJIFKXQP-UHFFFAOYSA-N
MW429.40 g/mol
LogP2.00
Rot. Bonds7

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

3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121026900) has the molecular formula C21H20FN3O6 and a molecular weight of 429.40 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide
PubChem CID121026900
Molecular FormulaC21H20FN3O6
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide
SMILESCOc1cc(NC(=O)c2c[nH]c(=O)n(Cc3ccccc3F)c2=O)cc(OC)c1OC
InChIInChI=1S/C21H20FN3O6/c1-29-16-8-13(9-17(30-2)18(16)31-3)24-19(26)14-10-23-21(28)25(20(14)27)11-12-6-4-5-7-15(12)22/h4-10H,11H2,1-3H3,(H,23,28)(H,24,26)
InChIKeyZOKJQRBJIFKXQP-UHFFFAOYSA-N
XLogP2.00
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(4-phenoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121026774
N-(3-bromophenyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026754
5-acetyl-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 80642970
3-[(2-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 71778419
3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-quinolin-3-yl-1H-pyrimidine-5-carboxamide
CID 121026784
N-(4-bromo-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026744
3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
CID 165435259
1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate
CID 110172650
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-N-pyrazin-2-yl-1H-pyrimidine-5-carboxamide
CID 121026910
3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(2-oxochromen-3-yl)-1H-pyrimidine-5-carboxamide
CID 121026804

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide (CID 121026900) is 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide is COc1cc(NC(=O)c2c[nH]c(=O)n(Cc3ccccc3F)c2=O)cc(OC)c1OC.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is ZOKJQRBJIFKXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O6/c1-29-16-8-13(9-17(30-2)18(16)31-3)24-19(26)14-10-23-21(28)25(20(14)27)11-12-6-4-5-7-15(12)22/h4-10H,11H2,1-3H3,(H,23,28)(H,24,26).
What are the key properties of 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide?
3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 429.40 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).