2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide

C22H18F4N4O3 — CID 10389600

IUPAC2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
SMILESNc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)c1=O
InChIInChI=1S/C22H18F4N4O3/c23-15-8-6-14(7-9-15)20-28-11-16(27)21(33)30(20)12-18(31)29-17(19(32)22(24,25)26)10-13-4-2-1-3-5-13/h1-9,11,17H,10,12,27H2,(H,29,31)
InChIKeyHYXQOHVUXVCKBU-UHFFFAOYSA-N
MW462.40 g/mol
LogP2.49
Rot. Bonds7

About 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide

2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide (PubChem CID 10389600) has the molecular formula C22H18F4N4O3 and a molecular weight of 462.40 g/mol. Its IUPAC name is 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
PubChem CID10389600
Molecular FormulaC22H18F4N4O3
Molecular Weight462.40 g/mol
Exact Mass462.13
IUPAC Name2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
SMILESNc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)c1=O
InChIInChI=1S/C22H18F4N4O3/c23-15-8-6-14(7-9-15)20-28-11-16(27)21(33)30(20)12-18(31)29-17(19(32)22(24,25)26)10-13-4-2-1-3-5-13/h1-9,11,17H,10,12,27H2,(H,29,31)
InChIKeyHYXQOHVUXVCKBU-UHFFFAOYSA-N
XLogP2.49
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide (CID 10389600) is 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide is Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)c1=O.
What is the InChIKey of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide?
The InChIKey is HYXQOHVUXVCKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O3/c23-15-8-6-14(7-9-15)20-28-11-16(27)21(33)30(20)12-18(31)29-17(19(32)22(24,25)26)10-13-4-2-1-3-5-13/h1-9,11,17H,10,12,27H2,(H,29,31).
What are the key properties of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide?
2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide has a molecular weight of 462.40 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 10389600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).