3-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile

C22H19FN4O3 — CID 25028292

IUPAC3-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccnc(F)c2)c1
InChIInChI=1S/C22H19FN4O3/c1-12(2)18-19(20(28)16-7-13(3)6-15(8-16)10-24)27(22(30)26-21(18)29)11-14-4-5-25-17(23)9-14/h4-9,12H,11H2,1-3H3,(H,26,29,30)
InChIKeyCHGPSJYMDMILPX-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.65
Rot. Bonds5

About 3-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile

3-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile (PubChem CID 25028292) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
PubChem CID25028292
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name3-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccnc(F)c2)c1
InChIInChI=1S/C22H19FN4O3/c1-12(2)18-19(20(28)16-7-13(3)6-15(8-16)10-24)27(22(30)26-21(18)29)11-14-4-5-25-17(23)9-14/h4-9,12H,11H2,1-3H3,(H,26,29,30)
InChIKeyCHGPSJYMDMILPX-UHFFFAOYSA-N
XLogP2.65
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
The IUPAC name of 3-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile (CID 25028292) is 3-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
The canonical SMILES for 3-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile is Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccnc(F)c2)c1.
What is the InChIKey of 3-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
The InChIKey is CHGPSJYMDMILPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-12(2)18-19(20(28)16-7-13(3)6-15(8-16)10-24)27(22(30)26-21(18)29)11-14-4-5-25-17(23)9-14/h4-9,12H,11H2,1-3H3,(H,26,29,30).
What are the key properties of 3-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
3-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile has a molecular weight of 406.42 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile is sourced from PubChem (CID 25028292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).