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

C10H12N2O2 — CID 18970195

IUPAC5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidine-2,4-dione
SMILESCC(C)(C)C#Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H12N2O2/c1-10(2,3)5-4-7-6-11-9(14)12-8(7)13/h6H,1-3H3,(H2,11,12,13,14)
InChIKeyFFWQCAMWSNUWGM-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.46
Rot. Bonds

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

5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidine-2,4-dione (PubChem CID 18970195) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidine-2,4-dione
PubChem CID18970195
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidine-2,4-dione
SMILESCC(C)(C)C#Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H12N2O2/c1-10(2,3)5-4-7-6-11-9(14)12-8(7)13/h6H,1-3H3,(H2,11,12,13,14)
InChIKeyFFWQCAMWSNUWGM-UHFFFAOYSA-N
XLogP0.46
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3,3-dimethylbut-1-ynyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidine-2,4-dione (CID 18970195) is 5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidine-2,4-dione is CC(C)(C)C#Cc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidine-2,4-dione?
The InChIKey is FFWQCAMWSNUWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-10(2,3)5-4-7-6-11-9(14)12-8(7)13/h6H,1-3H3,(H2,11,12,13,14).
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidine-2,4-dione?
5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidine-2,4-dione has a molecular weight of 192.22 g/mol, XLogP of 0.46, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 18970195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).