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

C18H20F3N5O3 — CID 19787880

IUPAC2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(N)cc2)ncc(N)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C18H20F3N5O3/c1-9(2)14(15(28)18(19,20)21)25-13(27)8-26-16(24-7-12(23)17(26)29)10-3-5-11(22)6-4-10/h3-7,9,14H,8,22-23H2,1-2H3,(H,25,27)
InChIKeyITESVDQSILLYCB-UHFFFAOYSA-N
MW411.38 g/mol
LogP1.35
Rot. Bonds6

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

2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 19787880) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID19787880
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Name2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(N)cc2)ncc(N)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C18H20F3N5O3/c1-9(2)14(15(28)18(19,20)21)25-13(27)8-26-16(24-7-12(23)17(26)29)10-3-5-11(22)6-4-10/h3-7,9,14H,8,22-23H2,1-2H3,(H,25,27)
InChIKeyITESVDQSILLYCB-UHFFFAOYSA-N
XLogP1.35
TPSA133.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 51.35
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

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
{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-[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-(4-Fluorophenyl)-5-((methoxycarbonyl)amino)pyrimidin-4-one-3-ethanoylvaline-trifluoromethylketone
CID 10457506
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
2-(5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl)-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide
CID 5289459
2,2,2-Trifluoro-N-{6-oxo-2-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-acetamide
CID 9983109
{6-Oxo-2-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-thiocarbamic acid methyl ester
CID 10073426
{2-(4-Fluoro-phenyl)-6-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-thiocarbamic acid methyl ester
CID 10435585
2-[2-(4-aminophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]acetamide
CID 23585842

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-(4-aminophenyl)-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-aminophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 19787880) is 2-[5-amino-2-(4-aminophenyl)-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-aminophenyl)-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-aminophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is CC(C)C(NC(=O)Cn1c(-c2ccc(N)cc2)ncc(N)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is ITESVDQSILLYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c1-9(2)14(15(28)18(19,20)21)25-13(27)8-26-16(24-7-12(23)17(26)29)10-3-5-11(22)6-4-10/h3-7,9,14H,8,22-23H2,1-2H3,(H,25,27).
What are the key properties of 2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 411.38 g/mol, XLogP of 1.35, 6 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-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 19787880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).