1-tert-butyl-4-tritiopyrimidin-2-one

C8H12N2O — CID 58827475

IUPAC1-tert-butyl-4-tritiopyrimidin-2-one
SMILES[3H]c1ccn(C(C)(C)C)c(=O)n1
InChIInChI=1S/C8H12N2O/c1-8(2,3)10-6-4-5-9-7(10)11/h4-6H,1-3H3/i5T
InChIKeyOPSLADCWNZWOGP-XHHURNKPSA-N
MW154.21 g/mol
LogP1.00
Rot. Bonds

About 1-tert-butyl-4-tritiopyrimidin-2-one

1-tert-butyl-4-tritiopyrimidin-2-one (PubChem CID 58827475) has the molecular formula C8H12N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-tert-butyl-4-tritiopyrimidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-tritiopyrimidin-2-one
PubChem CID58827475
Molecular FormulaC8H12N2O
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-tert-butyl-4-tritiopyrimidin-2-one
SMILES[3H]c1ccn(C(C)(C)C)c(=O)n1
InChIInChI=1S/C8H12N2O/c1-8(2,3)10-6-4-5-9-7(10)11/h4-6H,1-3H3/i5T
InChIKeyOPSLADCWNZWOGP-XHHURNKPSA-N
XLogP1.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-tritiopyrimidin-2-one?
The IUPAC name of 1-tert-butyl-4-tritiopyrimidin-2-one (CID 58827475) is 1-tert-butyl-4-tritiopyrimidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-tritiopyrimidin-2-one?
The canonical SMILES for 1-tert-butyl-4-tritiopyrimidin-2-one is [3H]c1ccn(C(C)(C)C)c(=O)n1.
What is the InChIKey of 1-tert-butyl-4-tritiopyrimidin-2-one?
The InChIKey is OPSLADCWNZWOGP-XHHURNKPSA-N. The full InChI is InChI=1S/C8H12N2O/c1-8(2,3)10-6-4-5-9-7(10)11/h4-6H,1-3H3/i5T.
What are the key properties of 1-tert-butyl-4-tritiopyrimidin-2-one?
1-tert-butyl-4-tritiopyrimidin-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-tritiopyrimidin-2-one is sourced from PubChem (CID 58827475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).