5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C21H24N2O5 — CID 11731757

IUPAC5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)c1ccc(C#Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H24N2O5/c1-21(2,3)15-8-5-13(6-9-15)4-7-14-11-23(20(27)22-19(14)26)18-10-16(25)17(12-24)28-18/h5-6,8-9,11,16-18,24-25H,10,12H2,1-3H3,(H,22,26,27)/t16-,17+,18+/m0/s1
InChIKeyLEHRCUIPNXWRPN-RCCFBDPRSA-N
MW384.43 g/mol
LogP0.87
Rot. Bonds2

About 5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 11731757) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID11731757
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)c1ccc(C#Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H24N2O5/c1-21(2,3)15-8-5-13(6-9-15)4-7-14-11-23(20(27)22-19(14)26)18-10-16(25)17(12-24)28-18/h5-6,8-9,11,16-18,24-25H,10,12H2,1-3H3,(H,22,26,27)/t16-,17+,18+/m0/s1
InChIKeyLEHRCUIPNXWRPN-RCCFBDPRSA-N
XLogP0.87
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-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 5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 11731757) is 5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CC(C)(C)c1ccc(C#Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is LEHRCUIPNXWRPN-RCCFBDPRSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-21(2,3)15-8-5-13(6-9-15)4-7-14-11-23(20(27)22-19(14)26)18-10-16(25)17(12-24)28-18/h5-6,8-9,11,16-18,24-25H,10,12H2,1-3H3,(H,22,26,27)/t16-,17+,18+/m0/s1.
What are the key properties of 5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 384.43 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-tert-butylphenyl)ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 11731757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).