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

C22H20F3N5O3 — CID 15435311

IUPAC2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
SMILESNc1ccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)19(32)17(10-13-4-2-1-3-5-13)29-18(31)12-30-20(28-11-16(27)21(30)33)14-6-8-15(26)9-7-14/h1-9,11,17H,10,12,26-27H2,(H,29,31)
InChIKeyCNLYPVAVFDGJKV-UHFFFAOYSA-N
MW459.43 g/mol
LogP1.93
Rot. Bonds7

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

2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide (PubChem CID 15435311) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
PubChem CID15435311
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
SMILESNc1ccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)19(32)17(10-13-4-2-1-3-5-13)29-18(31)12-30-20(28-11-16(27)21(30)33)14-6-8-15(26)9-7-14/h1-9,11,17H,10,12,26-27H2,(H,29,31)
InChIKeyCNLYPVAVFDGJKV-UHFFFAOYSA-N
XLogP1.93
TPSA133.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71735825
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71735826
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
2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10024782
2-[5-Amino-2-(3,5-difluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10002900
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-(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-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(azepan-1-yl)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 10531953
4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 10674707
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[3-(diethylamino)-3-oxopropyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 10770047

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-(4-aminophenyl)-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-aminophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide (CID 15435311) is 2-[5-amino-2-(4-aminophenyl)-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-aminophenyl)-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-aminophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide is Nc1ccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide?
The InChIKey is CNLYPVAVFDGJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-22(24,25)19(32)17(10-13-4-2-1-3-5-13)29-18(31)12-30-20(28-11-16(27)21(30)33)14-6-8-15(26)9-7-14/h1-9,11,17H,10,12,26-27H2,(H,29,31).
What are the key properties of 2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide?
2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide has a molecular weight of 459.43 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 15435311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).