1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione

C15H14N2O3 — CID 11615992

IUPAC1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(Cc2ccc(C#CCO)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H14N2O3/c1-11-9-17(15(20)16-14(11)19)10-13-6-4-12(5-7-13)3-2-8-18/h4-7,9,18H,8,10H2,1H3,(H,16,19,20)
InChIKeyRBUQLVSLWBLIPH-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.24
Rot. Bonds2

About 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione

1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione (PubChem CID 11615992) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
PubChem CID11615992
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(Cc2ccc(C#CCO)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H14N2O3/c1-11-9-17(15(20)16-14(11)19)10-13-6-4-12(5-7-13)3-2-8-18/h4-7,9,18H,8,10H2,1H3,(H,16,19,20)
InChIKeyRBUQLVSLWBLIPH-UHFFFAOYSA-N
XLogP0.24
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.24
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-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione (CID 11615992) is 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione is Cc1cn(Cc2ccc(C#CCO)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is RBUQLVSLWBLIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-11-9-17(15(20)16-14(11)19)10-13-6-4-12(5-7-13)3-2-8-18/h4-7,9,18H,8,10H2,1H3,(H,16,19,20).
What are the key properties of 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione?
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 270.29 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11615992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).