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

C18H18F4N4O3 — CID 10024782

IUPAC2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C18H18F4N4O3/c1-9(2)14(15(28)18(20,21)22)25-13(27)8-26-16(24-7-12(23)17(26)29)10-3-5-11(19)6-4-10/h3-7,9,14H,8,23H2,1-2H3,(H,25,27)
InChIKeyYFKGOHSTGWLLKN-UHFFFAOYSA-N
MW414.36 g/mol
LogP1.90
Rot. Bonds6

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

2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 10024782) has the molecular formula C18H18F4N4O3 and a molecular weight of 414.36 g/mol. Its IUPAC name is 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID10024782
Molecular FormulaC18H18F4N4O3
Molecular Weight414.36 g/mol
Exact Mass414.13
IUPAC Name2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C18H18F4N4O3/c1-9(2)14(15(28)18(20,21)22)25-13(27)8-26-16(24-7-12(23)17(26)29)10-3-5-11(19)6-4-10/h3-7,9,14H,8,23H2,1-2H3,(H,25,27)
InChIKeyYFKGOHSTGWLLKN-UHFFFAOYSA-N
XLogP1.90
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-aminophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 1526
2-(2-Oxo-6-phenyl-3-ureido-2H-pyridin-1-yl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 9980554
2-[2-(4-Fluoro-phenyl)-5-methylamino-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10002668
{6-Oxo-2-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-carbamic acid 2,2,2-trifluoro-ethyl ester
CID 10075424
2-(3-Ethylamino-2-oxo-6-phenyl-2H-pyridin-1-yl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10093766
2-(3-Amino-2-oxo-6-phenyl-2H-pyridin-1-yl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10250073
2,2,2-Trifluoro-N-{2-oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-acetamide
CID 10323328
(6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 10339033
2-(5-Amino-6-oxo-2-m-tolyl-6H-pyrimidin-1-yl)-N-(1-benzyl-3,3,3-trifluoro-2-oxo-propyl)-acetamide
CID 10479280
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 10506615
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 10531565
4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 10674707

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-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-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 10024782) is 2-[5-amino-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-amino-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-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is YFKGOHSTGWLLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O3/c1-9(2)14(15(28)18(20,21)22)25-13(27)8-26-16(24-7-12(23)17(26)29)10-3-5-11(19)6-4-10/h3-7,9,14H,8,23H2,1-2H3,(H,25,27).
What are the key properties of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 414.36 g/mol, XLogP of 1.90, 6 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-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 10024782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).