1-[(2-amino-6-fluoro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione

C22H23FN4O3 — CID 25029448

IUPAC1-[(2-amino-6-fluoro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1
InChIInChI=1S/C22H23FN4O3/c1-11(2)18-19(20(28)15-6-12(3)5-13(4)7-15)27(22(30)26-21(18)29)10-14-8-16(23)25-17(24)9-14/h5-9,11H,10H2,1-4H3,(H2,24,25)(H,26,29,30)
InChIKeyWPHDGPMASSZBLE-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.67
Rot. Bonds5

About 1-[(2-amino-6-fluoro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione

1-[(2-amino-6-fluoro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 25029448) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[(2-amino-6-fluoro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-amino-6-fluoro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID25029448
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name1-[(2-amino-6-fluoro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1
InChIInChI=1S/C22H23FN4O3/c1-11(2)18-19(20(28)15-6-12(3)5-13(4)7-15)27(22(30)26-21(18)29)10-14-8-16(23)25-17(24)9-14/h5-9,11H,10H2,1-4H3,(H2,24,25)(H,26,29,30)
InChIKeyWPHDGPMASSZBLE-UHFFFAOYSA-N
XLogP2.67
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
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 1-[(2-amino-6-fluoro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2-amino-6-fluoro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione (CID 25029448) is 1-[(2-amino-6-fluoro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-amino-6-fluoro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-amino-6-fluoro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione is Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1.
What is the InChIKey of 1-[(2-amino-6-fluoro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is WPHDGPMASSZBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-11(2)18-19(20(28)15-6-12(3)5-13(4)7-15)27(22(30)26-21(18)29)10-14-8-16(23)25-17(24)9-14/h5-9,11H,10H2,1-4H3,(H2,24,25)(H,26,29,30).
What are the key properties of 1-[(2-amino-6-fluoro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione?
1-[(2-amino-6-fluoro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 410.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-6-fluoro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 25029448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).