5-deuterio-1H-pyrimidin-6-one

C4H4N2O — CID 59374779

IUPAC5-deuterio-1H-pyrimidin-6-one
SMILES[2H]c1cnc[nH]c1=O
InChIInChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)/i1D
InChIKeyDNCYBUMDUBHIJZ-MICDWDOJSA-N
MW97.10 g/mol
LogP-0.23
Rot. Bonds

About 5-deuterio-1H-pyrimidin-6-one

5-deuterio-1H-pyrimidin-6-one (PubChem CID 59374779) has the molecular formula C4H4N2O and a molecular weight of 97.10 g/mol. Its IUPAC name is 5-deuterio-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-deuterio-1H-pyrimidin-6-one
PubChem CID59374779
Molecular FormulaC4H4N2O
Molecular Weight97.10 g/mol
Exact Mass97.04
IUPAC Name5-deuterio-1H-pyrimidin-6-one
SMILES[2H]c1cnc[nH]c1=O
InChIInChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)/i1D
InChIKeyDNCYBUMDUBHIJZ-MICDWDOJSA-N
XLogP-0.23
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.10
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-deuterio-1H-pyrimidin-6-one?
The IUPAC name of 5-deuterio-1H-pyrimidin-6-one (CID 59374779) is 5-deuterio-1H-pyrimidin-6-one.
What is the SMILES notation for 5-deuterio-1H-pyrimidin-6-one?
The canonical SMILES for 5-deuterio-1H-pyrimidin-6-one is [2H]c1cnc[nH]c1=O.
What is the InChIKey of 5-deuterio-1H-pyrimidin-6-one?
The InChIKey is DNCYBUMDUBHIJZ-MICDWDOJSA-N. The full InChI is InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)/i1D.
What are the key properties of 5-deuterio-1H-pyrimidin-6-one?
5-deuterio-1H-pyrimidin-6-one has a molecular weight of 97.10 g/mol, XLogP of -0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-deuterio-1H-pyrimidin-6-one is sourced from PubChem (CID 59374779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).