2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione

C27H32N6O5 — CID 167619700

IUPAC2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione
SMILESCC[C@H]1O[C@@H](n2ccc(-n3cncn3)nc2=O)C(OCCCCCCN2C(=O)c3ccccc3C2=O)[C@H]1C
InChIInChI=1S/C27H32N6O5/c1-3-21-18(2)23(26(38-21)32-14-12-22(30-27(32)36)33-17-28-16-29-33)37-15-9-5-4-8-13-31-24(34)19-10-6-7-11-20(19)25(31)35/h6-7,10-12,14,16-18,21,23,26H,3-5,8-9,13,15H2,1-2H3/t18-,21+,23?,26+/m0/s1
InChIKeyAWUXBTXBTKKPDI-PVRMSARCSA-N
MW520.59 g/mol
LogP3.01
Rot. Bonds11

About 2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione

2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione (PubChem CID 167619700) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione
PubChem CID167619700
Molecular FormulaC27H32N6O5
Molecular Weight520.59 g/mol
Exact Mass520.24
IUPAC Name2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione
SMILESCC[C@H]1O[C@@H](n2ccc(-n3cncn3)nc2=O)C(OCCCCCCN2C(=O)c3ccccc3C2=O)[C@H]1C
InChIInChI=1S/C27H32N6O5/c1-3-21-18(2)23(26(38-21)32-14-12-22(30-27(32)36)33-17-28-16-29-33)37-15-9-5-4-8-13-31-24(34)19-10-6-7-11-20(19)25(31)35/h6-7,10-12,14,16-18,21,23,26H,3-5,8-9,13,15H2,1-2H3/t18-,21+,23?,26+/m0/s1
InChIKeyAWUXBTXBTKKPDI-PVRMSARCSA-N
XLogP3.01
TPSA121.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione (CID 167619700) is 2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione is CC[C@H]1O[C@@H](n2ccc(-n3cncn3)nc2=O)C(OCCCCCCN2C(=O)c3ccccc3C2=O)[C@H]1C.
What is the InChIKey of 2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione?
The InChIKey is AWUXBTXBTKKPDI-PVRMSARCSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-3-21-18(2)23(26(38-21)32-14-12-22(30-27(32)36)33-17-28-16-29-33)37-15-9-5-4-8-13-31-24(34)19-10-6-7-11-20(19)25(31)35/h6-7,10-12,14,16-18,21,23,26H,3-5,8-9,13,15H2,1-2H3/t18-,21+,23?,26+/m0/s1.
What are the key properties of 2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione?
2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione has a molecular weight of 520.59 g/mol, XLogP of 3.01, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2R,4S,5R)-5-ethyl-4-methyl-2-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxyhexyl]isoindole-1,3-dione is sourced from PubChem (CID 167619700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).