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

C21H14FN3O5 — CID 121026804

IUPAC3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(2-oxochromen-3-yl)-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1cc2ccccc2oc1=O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C21H14FN3O5/c22-15-7-3-1-6-13(15)11-25-19(27)14(10-23-21(25)29)18(26)24-16-9-12-5-2-4-8-17(12)30-20(16)28/h1-10H,11H2,(H,23,29)(H,24,26)
InChIKeyAUZZDQOVPJCPNR-UHFFFAOYSA-N
MW407.36 g/mol
LogP2.08
Rot. Bonds4

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

3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(2-oxochromen-3-yl)-1H-pyrimidine-5-carboxamide (PubChem CID 121026804) has the molecular formula C21H14FN3O5 and a molecular weight of 407.36 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(2-oxochromen-3-yl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(2-oxochromen-3-yl)-1H-pyrimidine-5-carboxamide
PubChem CID121026804
Molecular FormulaC21H14FN3O5
Molecular Weight407.36 g/mol
Exact Mass407.09
IUPAC Name3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(2-oxochromen-3-yl)-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1cc2ccccc2oc1=O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C21H14FN3O5/c22-15-7-3-1-6-13(15)11-25-19(27)14(10-23-21(25)29)18(26)24-16-9-12-5-2-4-8-17(12)30-20(16)28/h1-10H,11H2,(H,23,29)(H,24,26)
InChIKeyAUZZDQOVPJCPNR-UHFFFAOYSA-N
XLogP2.08
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026748
N-(4-bromo-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026744
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-(3-bromophenyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026754
3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026849
3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
CID 165435259
3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121026900
3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(4-phenoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121026774
5-acetyl-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 80642970
3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-pyrazin-2-yl-1H-pyrimidine-5-carboxamide
CID 121026910
N-(2-fluorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026025

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(2-oxochromen-3-yl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(2-oxochromen-3-yl)-1H-pyrimidine-5-carboxamide (CID 121026804) is 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(2-oxochromen-3-yl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(2-oxochromen-3-yl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(2-oxochromen-3-yl)-1H-pyrimidine-5-carboxamide is O=C(Nc1cc2ccccc2oc1=O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(2-oxochromen-3-yl)-1H-pyrimidine-5-carboxamide?
The InChIKey is AUZZDQOVPJCPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O5/c22-15-7-3-1-6-13(15)11-25-19(27)14(10-23-21(25)29)18(26)24-16-9-12-5-2-4-8-17(12)30-20(16)28/h1-10H,11H2,(H,23,29)(H,24,26).
What are the key properties of 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(2-oxochromen-3-yl)-1H-pyrimidine-5-carboxamide?
3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(2-oxochromen-3-yl)-1H-pyrimidine-5-carboxamide has a molecular weight of 407.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(2-oxochromen-3-yl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).