2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide

C22H30BFN4O4 — CID 10049090

IUPAC2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H30BFN4O4/c1-13(2)18(23-31-21(3,4)22(5,6)32-23)27-17(29)12-28-19(26-11-16(25)20(28)30)14-7-9-15(24)10-8-14/h7-11,13,18H,12,25H2,1-6H3,(H,27,29)
InChIKeyVXLYNXXMTFPZRH-UHFFFAOYSA-N
MW444.32 g/mol
LogP2.40
Rot. Bonds6

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

2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide (PubChem CID 10049090) has the molecular formula C22H30BFN4O4 and a molecular weight of 444.32 g/mol. Its IUPAC name is 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide
PubChem CID10049090
Molecular FormulaC22H30BFN4O4
Molecular Weight444.32 g/mol
Exact Mass444.23
IUPAC Name2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H30BFN4O4/c1-13(2)18(23-31-21(3,4)22(5,6)32-23)27-17(29)12-28-19(26-11-16(25)20(28)30)14-7-9-15(24)10-8-14/h7-11,13,18H,12,25H2,1-6H3,(H,27,29)
InChIKeyVXLYNXXMTFPZRH-UHFFFAOYSA-N
XLogP2.40
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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
2-[5-Cyclohexanesulfonylamino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-propyl]-acetamide
CID 44267097
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-(4-Fluoro-phenyl)-1-{[2-methyl-1-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-propylcarbamoyl]-methyl}-6-oxo-1,6-dihydro-pyrimidin-5-yl)-carbamic acid methyl ester
CID 10029003
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
N-(4-fluorobenzyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807271
6-ethyl-2-(3-fluorophenyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrimidin-4(3H)-one
CID 49813859
6-ethyl-2-(4-fluorophenyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrimidin-4(3H)-one
CID 49813998

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide?
The IUPAC name of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide (CID 10049090) is 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide.
What is the SMILES notation for 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide?
The canonical SMILES for 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide is CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide?
The InChIKey is VXLYNXXMTFPZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BFN4O4/c1-13(2)18(23-31-21(3,4)22(5,6)32-23)27-17(29)12-28-19(26-11-16(25)20(28)30)14-7-9-15(24)10-8-14/h7-11,13,18H,12,25H2,1-6H3,(H,27,29).
What are the key properties of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide?
2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide has a molecular weight of 444.32 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]acetamide is sourced from PubChem (CID 10049090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).