6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione

C28H34N4O4 — CID 91266414

IUPAC6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione
SMILESCCc1ccc(O)c(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c1
InChIInChI=1S/C28H34N4O4/c1-4-19-9-10-23(33)20(14-19)11-12-28(21-7-5-6-8-21)16-24(34)22(26(35)36-28)15-25-30-27-29-17(2)13-18(3)32(27)31-25/h9-10,13-14,21-22,33H,4-8,11-12,15-16H2,1-3H3
InChIKeyBXCVVIVAYCJOEL-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.25
Rot. Bonds7

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 91266414) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione
PubChem CID91266414
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione
SMILESCCc1ccc(O)c(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c1
InChIInChI=1S/C28H34N4O4/c1-4-19-9-10-23(33)20(14-19)11-12-28(21-7-5-6-8-21)16-24(34)22(26(35)36-28)15-25-30-27-29-17(2)13-18(3)32(27)31-25/h9-10,13-14,21-22,33H,4-8,11-12,15-16H2,1-3H3
InChIKeyBXCVVIVAYCJOEL-UHFFFAOYSA-N
XLogP4.25
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione (CID 91266414) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione is CCc1ccc(O)c(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c1.
What is the InChIKey of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is BXCVVIVAYCJOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-4-19-9-10-23(33)20(14-19)11-12-28(21-7-5-6-8-21)16-24(34)22(26(35)36-28)15-25-30-27-29-17(2)13-18(3)32(27)31-25/h9-10,13-14,21-22,33H,4-8,11-12,15-16H2,1-3H3.
What are the key properties of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione?
6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 490.60 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 91266414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).