1H-pyrimidin-6-one;hydrate

C4H6N2O2 — CID 139562085

IUPAC1H-pyrimidin-6-one;hydrate
SMILESO.O=c1ccnc[nH]1
InChIInChI=1S/C4H4N2O.H2O/c7-4-1-2-5-3-6-4;/h1-3H,(H,5,6,7);1H2
InChIKeyXZPLVAIFWKJXNE-UHFFFAOYSA-N
MW114.10 g/mol
LogP-1.05
Rot. Bonds

About 1H-pyrimidin-6-one;hydrate

1H-pyrimidin-6-one;hydrate (PubChem CID 139562085) has the molecular formula C4H6N2O2 and a molecular weight of 114.10 g/mol. Its IUPAC name is 1H-pyrimidin-6-one;hydrate.

Molecular Properties

Compound Name1H-pyrimidin-6-one;hydrate
PubChem CID139562085
Molecular FormulaC4H6N2O2
Molecular Weight114.10 g/mol
Exact Mass114.04
IUPAC Name1H-pyrimidin-6-one;hydrate
SMILESO.O=c1ccnc[nH]1
InChIInChI=1S/C4H4N2O.H2O/c7-4-1-2-5-3-6-4;/h1-3H,(H,5,6,7);1H2
InChIKeyXZPLVAIFWKJXNE-UHFFFAOYSA-N
XLogP-1.05
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrimidin-6-one;hydrate?
The IUPAC name of 1H-pyrimidin-6-one;hydrate (CID 139562085) is 1H-pyrimidin-6-one;hydrate.
What is the SMILES notation for 1H-pyrimidin-6-one;hydrate?
The canonical SMILES for 1H-pyrimidin-6-one;hydrate is O.O=c1ccnc[nH]1.
What is the InChIKey of 1H-pyrimidin-6-one;hydrate?
The InChIKey is XZPLVAIFWKJXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O.H2O/c7-4-1-2-5-3-6-4;/h1-3H,(H,5,6,7);1H2.
What are the key properties of 1H-pyrimidin-6-one;hydrate?
1H-pyrimidin-6-one;hydrate has a molecular weight of 114.10 g/mol, XLogP of -1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrimidin-6-one;hydrate is sourced from PubChem (CID 139562085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).