5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C25H21FN8O4 — CID 59461078

IUPAC5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(C4NC(=O)NC4=O)c3)nc3ncnn23)ccc1F
InChIInChI=1S/C25H21FN8O4/c1-13-7-15(5-6-17(13)26)11-28-22(36)19-9-18(31-24-29-12-30-34(19)24)21(35)27-10-14-3-2-4-16(8-14)20-23(37)33-25(38)32-20/h2-9,12,20H,10-11H2,1H3,(H,27,35)(H,28,36)(H2,32,33,37,38)
InChIKeyYOOYPWHVGUKITJ-UHFFFAOYSA-N
MW516.49 g/mol
LogP1.31
Rot. Bonds7

About 5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461078) has the molecular formula C25H21FN8O4 and a molecular weight of 516.49 g/mol. Its IUPAC name is 5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461078
Molecular FormulaC25H21FN8O4
Molecular Weight516.49 g/mol
Exact Mass516.17
IUPAC Name5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(C4NC(=O)NC4=O)c3)nc3ncnn23)ccc1F
InChIInChI=1S/C25H21FN8O4/c1-13-7-15(5-6-17(13)26)11-28-22(36)19-9-18(31-24-29-12-30-34(19)24)21(35)27-10-14-3-2-4-16(8-14)20-23(37)33-25(38)32-20/h2-9,12,20H,10-11H2,1H3,(H,27,35)(H,28,36)(H2,32,33,37,38)
InChIKeyYOOYPWHVGUKITJ-UHFFFAOYSA-N
XLogP1.31
TPSA159.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461078) is 5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(C4NC(=O)NC4=O)c3)nc3ncnn23)ccc1F.
What is the InChIKey of 5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is YOOYPWHVGUKITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN8O4/c1-13-7-15(5-6-17(13)26)11-28-22(36)19-9-18(31-24-29-12-30-34(19)24)21(35)27-10-14-3-2-4-16(8-14)20-23(37)33-25(38)32-20/h2-9,12,20H,10-11H2,1H3,(H,27,35)(H,28,36)(H2,32,33,37,38).
What are the key properties of 5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 516.49 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).