5-hex-1-ynyl-1-[(1R,5S)-5-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione

C16H20N2O3 — CID 102145871

IUPAC5-hex-1-ynyl-1-[(1R,5S)-5-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione
SMILESCCCCC#Cc1cn([C@@H]2C=CC[C@@H]2CO)c(=O)[nH]c1=O
InChIInChI=1S/C16H20N2O3/c1-2-3-4-5-7-12-10-18(16(21)17-15(12)20)14-9-6-8-13(14)11-19/h6,9-10,13-14,19H,2-4,8,11H2,1H3,(H,17,20,21)/t13-,14-/m1/s1
InChIKeyFKQBAPZSLHKTCV-ZIAGYGMSSA-N
MW288.35 g/mol
LogP1.19
Rot. Bonds4

About 5-hex-1-ynyl-1-[(1R,5S)-5-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione

5-hex-1-ynyl-1-[(1R,5S)-5-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione (PubChem CID 102145871) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-hex-1-ynyl-1-[(1R,5S)-5-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-hex-1-ynyl-1-[(1R,5S)-5-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione
PubChem CID102145871
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name5-hex-1-ynyl-1-[(1R,5S)-5-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione
SMILESCCCCC#Cc1cn([C@@H]2C=CC[C@@H]2CO)c(=O)[nH]c1=O
InChIInChI=1S/C16H20N2O3/c1-2-3-4-5-7-12-10-18(16(21)17-15(12)20)14-9-6-8-13(14)11-19/h6,9-10,13-14,19H,2-4,8,11H2,1H3,(H,17,20,21)/t13-,14-/m1/s1
InChIKeyFKQBAPZSLHKTCV-ZIAGYGMSSA-N
XLogP1.19
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hex-1-ynylpyrimidine-2,4-dione
CID 68840069
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-tetradec-1-ynylpyrimidine-2,4-dione
CID 16749479
5-dec-1-ynyl-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 16748013
5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 16747878
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid
CID 173312179
5-(6-hydroxyhex-1-ynyl)-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953114
5-(6-hydroxyhex-1-ynyl)-1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953350
1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 121356688
5-hepta-1,6-diynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102403818
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 175676884
5-[3-(dimethylamino)prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102123073
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione
CID 11295678

Frequently Asked Questions

What is the IUPAC name of 5-hex-1-ynyl-1-[(1R,5S)-5-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-hex-1-ynyl-1-[(1R,5S)-5-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione (CID 102145871) is 5-hex-1-ynyl-1-[(1R,5S)-5-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-hex-1-ynyl-1-[(1R,5S)-5-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-hex-1-ynyl-1-[(1R,5S)-5-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione is CCCCC#Cc1cn([C@@H]2C=CC[C@@H]2CO)c(=O)[nH]c1=O.
What is the InChIKey of 5-hex-1-ynyl-1-[(1R,5S)-5-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione?
The InChIKey is FKQBAPZSLHKTCV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-3-4-5-7-12-10-18(16(21)17-15(12)20)14-9-6-8-13(14)11-19/h6,9-10,13-14,19H,2-4,8,11H2,1H3,(H,17,20,21)/t13-,14-/m1/s1.
What are the key properties of 5-hex-1-ynyl-1-[(1R,5S)-5-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione?
5-hex-1-ynyl-1-[(1R,5S)-5-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione has a molecular weight of 288.35 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hex-1-ynyl-1-[(1R,5S)-5-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 102145871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).