6-tert-butyl-1-methylpyrimidine-2,4-dione

C9H14N2O2 — CID 121206592

IUPAC6-tert-butyl-1-methylpyrimidine-2,4-dione
SMILESCn1c(C(C)(C)C)cc(=O)[nH]c1=O
InChIInChI=1S/C9H14N2O2/c1-9(2,3)6-5-7(12)10-8(13)11(6)4/h5H,1-4H3,(H,10,12,13)
InChIKeyQAHYLRFWHOVDHS-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.37
Rot. Bonds

About 6-tert-butyl-1-methylpyrimidine-2,4-dione

6-tert-butyl-1-methylpyrimidine-2,4-dione (PubChem CID 121206592) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6-tert-butyl-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-tert-butyl-1-methylpyrimidine-2,4-dione
PubChem CID121206592
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name6-tert-butyl-1-methylpyrimidine-2,4-dione
SMILESCn1c(C(C)(C)C)cc(=O)[nH]c1=O
InChIInChI=1S/C9H14N2O2/c1-9(2,3)6-5-7(12)10-8(13)11(6)4/h5H,1-4H3,(H,10,12,13)
InChIKeyQAHYLRFWHOVDHS-UHFFFAOYSA-N
XLogP0.37
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-methylpyrimidine-2,4-dione?
The IUPAC name of 6-tert-butyl-1-methylpyrimidine-2,4-dione (CID 121206592) is 6-tert-butyl-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-tert-butyl-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-tert-butyl-1-methylpyrimidine-2,4-dione is Cn1c(C(C)(C)C)cc(=O)[nH]c1=O.
What is the InChIKey of 6-tert-butyl-1-methylpyrimidine-2,4-dione?
The InChIKey is QAHYLRFWHOVDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-9(2,3)6-5-7(12)10-8(13)11(6)4/h5H,1-4H3,(H,10,12,13).
What are the key properties of 6-tert-butyl-1-methylpyrimidine-2,4-dione?
6-tert-butyl-1-methylpyrimidine-2,4-dione has a molecular weight of 182.22 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 121206592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).