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

C23H21F3N4O3 — CID 10479280

IUPAC2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
SMILESCc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O3/c1-14-6-5-9-16(10-14)21-28-12-17(27)22(33)30(21)13-19(31)29-18(20(32)23(24,25)26)11-15-7-3-2-4-8-15/h2-10,12,18H,11,13,27H2,1H3,(H,29,31)
InChIKeyXDTTYVCUSUPDCP-UHFFFAOYSA-N
MW458.44 g/mol
LogP2.66
Rot. Bonds7

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

2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide (PubChem CID 10479280) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
PubChem CID10479280
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
SMILESCc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O3/c1-14-6-5-9-16(10-14)21-28-12-17(27)22(33)30(21)13-19(31)29-18(20(32)23(24,25)26)11-15-7-3-2-4-8-15/h2-10,12,18H,11,13,27H2,1H3,(H,29,31)
InChIKeyXDTTYVCUSUPDCP-UHFFFAOYSA-N
XLogP2.66
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 52.66
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-(3-methylphenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide (CID 10479280) is 2-[5-amino-2-(3-methylphenyl)-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-(3-methylphenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide is Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)c1.
What is the InChIKey of 2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide?
The InChIKey is XDTTYVCUSUPDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-14-6-5-9-16(10-14)21-28-12-17(27)22(33)30(21)13-19(31)29-18(20(32)23(24,25)26)11-15-7-3-2-4-8-15/h2-10,12,18H,11,13,27H2,1H3,(H,29,31).
What are the key properties of 2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide?
2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide has a molecular weight of 458.44 g/mol, XLogP of 2.66, 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-(3-methylphenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 10479280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).