3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile

C22H20FN5O3 — CID 59184694

IUPAC3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(=NO)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccnc(F)c2)c1
InChIInChI=1S/C22H20FN5O3/c1-12(2)18-20(19(27-31)16-7-13(3)6-15(8-16)10-24)28(22(30)26-21(18)29)11-14-4-5-25-17(23)9-14/h4-9,12,31H,11H2,1-3H3,(H,26,29,30)
InChIKeyHUXJOUWQYPOWDP-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.65
Rot. Bonds5

About 3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile

3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile (PubChem CID 59184694) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile
PubChem CID59184694
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(=NO)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccnc(F)c2)c1
InChIInChI=1S/C22H20FN5O3/c1-12(2)18-20(19(27-31)16-7-13(3)6-15(8-16)10-24)28(22(30)26-21(18)29)11-14-4-5-25-17(23)9-14/h4-9,12,31H,11H2,1-3H3,(H,26,29,30)
InChIKeyHUXJOUWQYPOWDP-UHFFFAOYSA-N
XLogP2.65
TPSA124.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile?
The IUPAC name of 3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile (CID 59184694) is 3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile?
The canonical SMILES for 3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile is Cc1cc(C#N)cc(C(=NO)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccnc(F)c2)c1.
What is the InChIKey of 3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile?
The InChIKey is HUXJOUWQYPOWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-12(2)18-20(19(27-31)16-7-13(3)6-15(8-16)10-24)28(22(30)26-21(18)29)11-14-4-5-25-17(23)9-14/h4-9,12,31H,11H2,1-3H3,(H,26,29,30).
What are the key properties of 3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile?
3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile has a molecular weight of 421.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-hydroxycarbonimidoyl]-5-methylbenzonitrile is sourced from PubChem (CID 59184694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).