5-deuterio-1-methylpyrimidin-4-one

C5H6N2O — CID 59374875

IUPAC5-deuterio-1-methylpyrimidin-4-one
SMILES[2H]c1cn(C)cnc1=O
InChIInChI=1S/C5H6N2O/c1-7-3-2-5(8)6-4-7/h2-4H,1H3/i2D
InChIKeyNWLPRJINWFMRHH-VMNATFBRSA-N
MW111.12 g/mol
LogP-0.22
Rot. Bonds

About 5-deuterio-1-methylpyrimidin-4-one

5-deuterio-1-methylpyrimidin-4-one (PubChem CID 59374875) has the molecular formula C5H6N2O and a molecular weight of 111.12 g/mol. Its IUPAC name is 5-deuterio-1-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-deuterio-1-methylpyrimidin-4-one
PubChem CID59374875
Molecular FormulaC5H6N2O
Molecular Weight111.12 g/mol
Exact Mass111.05
IUPAC Name5-deuterio-1-methylpyrimidin-4-one
SMILES[2H]c1cn(C)cnc1=O
InChIInChI=1S/C5H6N2O/c1-7-3-2-5(8)6-4-7/h2-4H,1H3/i2D
InChIKeyNWLPRJINWFMRHH-VMNATFBRSA-N
XLogP-0.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.12
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylpyrimidin-4(3H)-one
CID 301417
1-Methyl-4(1H)-pyrimidinone
CID 292249
2-Amino-1-methyl-1,4-dihydropyrimidin-4-one
CID 55281490
5-Fluoro-3-methylpyrimidin-4(3H)-one
CID 21602096
5-Fluoro-1-methylpyrimidin-4(1H)-one
CID 21602098
2-Methoxy-3-methyl-4(3H)-pyrimidinone
CID 21577889
2-Methoxy-1-methylpyrimidin-4(1h)-one
CID 21577895
1-Ethylpyrimidin-4-one
CID 426506
2-(6-Oxo-1,6-dihydropyrimidin-1-yl)acetonitrile
CID 45087635
1-Ethyl-2-methyl-1,4-dihydropyrimidin-4-one
CID 130153255
4-Hydroxypyrimidine oxide
CID 21259822
1-(Trifluoromethyl)pyrimidin-4-one
CID 142545405

Frequently Asked Questions

What is the IUPAC name of 5-deuterio-1-methylpyrimidin-4-one?
The IUPAC name of 5-deuterio-1-methylpyrimidin-4-one (CID 59374875) is 5-deuterio-1-methylpyrimidin-4-one.
What is the SMILES notation for 5-deuterio-1-methylpyrimidin-4-one?
The canonical SMILES for 5-deuterio-1-methylpyrimidin-4-one is [2H]c1cn(C)cnc1=O.
What is the InChIKey of 5-deuterio-1-methylpyrimidin-4-one?
The InChIKey is NWLPRJINWFMRHH-VMNATFBRSA-N. The full InChI is InChI=1S/C5H6N2O/c1-7-3-2-5(8)6-4-7/h2-4H,1H3/i2D.
What are the key properties of 5-deuterio-1-methylpyrimidin-4-one?
5-deuterio-1-methylpyrimidin-4-one has a molecular weight of 111.12 g/mol, XLogP of -0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-deuterio-1-methylpyrimidin-4-one is sourced from PubChem (CID 59374875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).