methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate

C28H32N4O5 — CID 102263191

IUPACmethyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1
InChIInChI=1S/C28H32N4O5/c1-17-14-18(2)32-27(29-17)30-24(31-32)15-22-23(33)16-28(37-26(22)35,21-6-4-5-7-21)13-12-19-8-10-20(11-9-19)25(34)36-3/h8-11,14,21-22H,4-7,12-13,15-16H2,1-3H3
InChIKeyXFIFBTGYOTXYEJ-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.76
Rot. Bonds7

About methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate

methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate (PubChem CID 102263191) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate
PubChem CID102263191
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Namemethyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1
InChIInChI=1S/C28H32N4O5/c1-17-14-18(2)32-27(29-17)30-24(31-32)15-22-23(33)16-28(37-26(22)35,21-6-4-5-7-21)13-12-19-8-10-20(11-9-19)25(34)36-3/h8-11,14,21-22H,4-7,12-13,15-16H2,1-3H3
InChIKeyXFIFBTGYOTXYEJ-UHFFFAOYSA-N
XLogP3.76
TPSA112.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate (CID 102263191) is methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate is COC(=O)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1.
What is the InChIKey of methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate?
The InChIKey is XFIFBTGYOTXYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-17-14-18(2)32-27(29-17)30-24(31-32)15-22-23(33)16-28(37-26(22)35,21-6-4-5-7-21)13-12-19-8-10-20(11-9-19)25(34)36-3/h8-11,14,21-22H,4-7,12-13,15-16H2,1-3H3.
What are the key properties of methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate?
methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate has a molecular weight of 504.59 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate is sourced from PubChem (CID 102263191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).