N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide

C19H20ClF3N4O2 — CID 145024850

IUPACN-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide
SMILESNC1(NC(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)CC1
InChIInChI=1S/C19H20ClF3N4O2/c20-13-5-3-12(4-6-13)14-10-17(29)27(11-16(28)26-18(24)8-9-18)15(25-14)2-1-7-19(21,22)23/h3-6,10H,1-2,7-9,11,24H2,(H,26,28)
InChIKeyKMWIKUYFNJGRRB-UHFFFAOYSA-N
MW428.84 g/mol
LogP3.01
Rot. Bonds7

About N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide

N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide (PubChem CID 145024850) has the molecular formula C19H20ClF3N4O2 and a molecular weight of 428.84 g/mol. Its IUPAC name is N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide
PubChem CID145024850
Molecular FormulaC19H20ClF3N4O2
Molecular Weight428.84 g/mol
Exact Mass428.12
IUPAC NameN-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide
SMILESNC1(NC(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)CC1
InChIInChI=1S/C19H20ClF3N4O2/c20-13-5-3-12(4-6-13)14-10-17(29)27(11-16(28)26-18(24)8-9-18)15(25-14)2-1-7-19(21,22)23/h3-6,10H,1-2,7-9,11,24H2,(H,26,28)
InChIKeyKMWIKUYFNJGRRB-UHFFFAOYSA-N
XLogP3.01
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide
CID 137426070
2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 137426136
6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 129198073
2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide
CID 148502641
N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
CID 137426159
6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 130182392
3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 159449379
3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 129197985
2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide
CID 162574865
N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
CID 137426165
N-(2-amino-2-oxoethyl)-3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]benzamide
CID 129198088
methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate
CID 137426243

Frequently Asked Questions

What is the IUPAC name of N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide?
The IUPAC name of N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide (CID 145024850) is N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide is NC1(NC(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)CC1.
What is the InChIKey of N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide?
The InChIKey is KMWIKUYFNJGRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O2/c20-13-5-3-12(4-6-13)14-10-17(29)27(11-16(28)26-18(24)8-9-18)15(25-14)2-1-7-19(21,22)23/h3-6,10H,1-2,7-9,11,24H2,(H,26,28).
What are the key properties of N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide?
N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide has a molecular weight of 428.84 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide is sourced from PubChem (CID 145024850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).