3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione

C15H14N2O3 — CID 63799630

IUPAC3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)n(Cc2ccc(C#CCO)cc2)c1=O
InChIInChI=1S/C15H14N2O3/c1-16-9-8-14(19)17(15(16)20)11-13-6-4-12(5-7-13)3-2-10-18/h4-9,18H,10-11H2,1H3
InChIKeyZNMFYYJNLDQSMI-UHFFFAOYSA-N
MW270.29 g/mol
LogP-0.06
Rot. Bonds2

About 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione

3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 63799630) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione
PubChem CID63799630
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)n(Cc2ccc(C#CCO)cc2)c1=O
InChIInChI=1S/C15H14N2O3/c1-16-9-8-14(19)17(15(16)20)11-13-6-4-12(5-7-13)3-2-10-18/h4-9,18H,10-11H2,1H3
InChIKeyZNMFYYJNLDQSMI-UHFFFAOYSA-N
XLogP-0.06
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione (CID 63799630) is 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione is Cn1ccc(=O)n(Cc2ccc(C#CCO)cc2)c1=O.
What is the InChIKey of 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is ZNMFYYJNLDQSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-16-9-8-14(19)17(15(16)20)11-13-6-4-12(5-7-13)3-2-10-18/h4-9,18H,10-11H2,1H3.
What are the key properties of 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione?
3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 270.29 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 63799630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).