2-[5-(ethylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

C20H22F4N4O3 — CID 19787915

IUPAC2-[5-(ethylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCCNc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIInChI=1S/C20H22F4N4O3/c1-4-25-14-9-26-18(12-5-7-13(21)8-6-12)28(19(14)31)10-15(29)27-16(11(2)3)17(30)20(22,23)24/h5-9,11,16,25H,4,10H2,1-3H3,(H,27,29)
InChIKeyXLOKRIDBHBNQFW-UHFFFAOYSA-N
MW442.41 g/mol
LogP2.75
Rot. Bonds8

About 2-[5-(ethylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

2-[5-(ethylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 19787915) has the molecular formula C20H22F4N4O3 and a molecular weight of 442.41 g/mol. Its IUPAC name is 2-[5-(ethylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-(ethylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID19787915
Molecular FormulaC20H22F4N4O3
Molecular Weight442.41 g/mol
Exact Mass442.16
IUPAC Name2-[5-(ethylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCCNc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIInChI=1S/C20H22F4N4O3/c1-4-25-14-9-26-18(12-5-7-13(21)8-6-12)28(19(14)31)10-15(29)27-16(11(2)3)17(30)20(22,23)24/h5-9,11,16,25H,4,10H2,1-3H3,(H,27,29)
InChIKeyXLOKRIDBHBNQFW-UHFFFAOYSA-N
XLogP2.75
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(ethylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The IUPAC name of 2-[5-(ethylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 19787915) is 2-[5-(ethylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.
What is the SMILES notation for 2-[5-(ethylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-[5-(ethylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is CCNc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O.
What is the InChIKey of 2-[5-(ethylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is XLOKRIDBHBNQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O3/c1-4-25-14-9-26-18(12-5-7-13(21)8-6-12)28(19(14)31)10-15(29)27-16(11(2)3)17(30)20(22,23)24/h5-9,11,16,25H,4,10H2,1-3H3,(H,27,29).
What are the key properties of 2-[5-(ethylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-[5-(ethylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 442.41 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(ethylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 19787915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).