1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione

C16H16N2O3 — CID 23119029

IUPAC1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(Cc2ccc(C#CCCO)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H16N2O3/c1-12-10-18(16(21)17-15(12)20)11-14-7-5-13(6-8-14)4-2-3-9-19/h5-8,10,19H,3,9,11H2,1H3,(H,17,20,21)
InChIKeyGHOBWEVUPWSUIV-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.63
Rot. Bonds3

About 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione

1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione (PubChem CID 23119029) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
PubChem CID23119029
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(Cc2ccc(C#CCCO)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H16N2O3/c1-12-10-18(16(21)17-15(12)20)11-14-7-5-13(6-8-14)4-2-3-9-19/h5-8,10,19H,3,9,11H2,1H3,(H,17,20,21)
InChIKeyGHOBWEVUPWSUIV-UHFFFAOYSA-N
XLogP0.63
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione (CID 23119029) is 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione is Cc1cn(Cc2ccc(C#CCCO)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is GHOBWEVUPWSUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-12-10-18(16(21)17-15(12)20)11-14-7-5-13(6-8-14)4-2-3-9-19/h5-8,10,19H,3,9,11H2,1H3,(H,17,20,21).
What are the key properties of 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione?
1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 284.32 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 23119029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).