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

C28H35N5O3 — CID 90909313

IUPAC6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-methyl-4-pyridinyl)ethyl]oxane-2,4-dione
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(C)n1
InChIInChI=1S/C28H35N5O3/c1-5-22-14-20(13-18(3)29-22)10-11-28(21-8-6-7-9-21)16-24(34)23(26(35)36-28)15-25-31-27-30-17(2)12-19(4)33(27)32-25/h12-14,21,23H,5-11,15-16H2,1-4H3
InChIKeyYELBOYHDWZBTFN-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.24
Rot. Bonds7

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

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-methyl-4-pyridinyl)ethyl]oxane-2,4-dione (PubChem CID 90909313) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 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-(2-ethyl-6-methyl-4-pyridinyl)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-(2-ethyl-6-methyl-4-pyridinyl)ethyl]oxane-2,4-dione
PubChem CID90909313
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-methyl-4-pyridinyl)ethyl]oxane-2,4-dione
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(C)n1
InChIInChI=1S/C28H35N5O3/c1-5-22-14-20(13-18(3)29-22)10-11-28(21-8-6-7-9-21)16-24(34)23(26(35)36-28)15-25-31-27-30-17(2)12-19(4)33(27)32-25/h12-14,21,23H,5-11,15-16H2,1-4H3
InChIKeyYELBOYHDWZBTFN-UHFFFAOYSA-N
XLogP4.24
TPSA99.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.24
H-Bond Donors ≤ 50
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-(2-ethyl-6-methyl-4-pyridinyl)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-(2-ethyl-6-methyl-4-pyridinyl)ethyl]oxane-2,4-dione (CID 90909313) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-methyl-4-pyridinyl)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-(2-ethyl-6-methyl-4-pyridinyl)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-(2-ethyl-6-methyl-4-pyridinyl)ethyl]oxane-2,4-dione is CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(C)n1.
What is the InChIKey of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-methyl-4-pyridinyl)ethyl]oxane-2,4-dione?
The InChIKey is YELBOYHDWZBTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-5-22-14-20(13-18(3)29-22)10-11-28(21-8-6-7-9-21)16-24(34)23(26(35)36-28)15-25-31-27-30-17(2)12-19(4)33(27)32-25/h12-14,21,23H,5-11,15-16H2,1-4H3.
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-(2-ethyl-6-methyl-4-pyridinyl)ethyl]oxane-2,4-dione?
6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-methyl-4-pyridinyl)ethyl]oxane-2,4-dione has a molecular weight of 489.62 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 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-(2-ethyl-6-methyl-4-pyridinyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 90909313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).