5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione

C9H10N2O3 — CID 11579267

IUPAC5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione
SMILESCC(C)(O)C#Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H10N2O3/c1-9(2,14)4-3-6-5-10-8(13)11-7(6)12/h5,14H,1-2H3,(H2,10,11,12,13)
InChIKeyDRTSROGXFJBMHQ-UHFFFAOYSA-N
MW194.19 g/mol
LogP-0.81
Rot. Bonds

About 5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione

5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione (PubChem CID 11579267) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione
PubChem CID11579267
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione
SMILESCC(C)(O)C#Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H10N2O3/c1-9(2,14)4-3-6-5-10-8(13)11-7(6)12/h5,14H,1-2H3,(H2,10,11,12,13)
InChIKeyDRTSROGXFJBMHQ-UHFFFAOYSA-N
XLogP-0.81
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione (CID 11579267) is 5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione is CC(C)(O)C#Cc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione?
The InChIKey is DRTSROGXFJBMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-9(2,14)4-3-6-5-10-8(13)11-7(6)12/h5,14H,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione?
5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione has a molecular weight of 194.19 g/mol, XLogP of -0.81, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11579267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).