2-(chloroamino)-1H-pyrimidin-6-one

C4H4ClN3O — CID 118878387

IUPAC2-(chloroamino)-1H-pyrimidin-6-one
SMILESO=c1ccnc(NCl)[nH]1
InChIInChI=1S/C4H4ClN3O/c5-8-4-6-2-1-3(9)7-4/h1-2H,(H2,6,7,8,9)
InChIKeyPANQAQXPYSGLLE-UHFFFAOYSA-N
MW145.55 g/mol
LogP0.34
Rot. Bonds1

About 2-(chloroamino)-1H-pyrimidin-6-one

2-(chloroamino)-1H-pyrimidin-6-one (PubChem CID 118878387) has the molecular formula C4H4ClN3O and a molecular weight of 145.55 g/mol. Its IUPAC name is 2-(chloroamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(chloroamino)-1H-pyrimidin-6-one
PubChem CID118878387
Molecular FormulaC4H4ClN3O
Molecular Weight145.55 g/mol
Exact Mass145.00
IUPAC Name2-(chloroamino)-1H-pyrimidin-6-one
SMILESO=c1ccnc(NCl)[nH]1
InChIInChI=1S/C4H4ClN3O/c5-8-4-6-2-1-3(9)7-4/h1-2H,(H2,6,7,8,9)
InChIKeyPANQAQXPYSGLLE-UHFFFAOYSA-N
XLogP0.34
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.55
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloroamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-(chloroamino)-1H-pyrimidin-6-one (CID 118878387) is 2-(chloroamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(chloroamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(chloroamino)-1H-pyrimidin-6-one is O=c1ccnc(NCl)[nH]1.
What is the InChIKey of 2-(chloroamino)-1H-pyrimidin-6-one?
The InChIKey is PANQAQXPYSGLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClN3O/c5-8-4-6-2-1-3(9)7-4/h1-2H,(H2,6,7,8,9).
What are the key properties of 2-(chloroamino)-1H-pyrimidin-6-one?
2-(chloroamino)-1H-pyrimidin-6-one has a molecular weight of 145.55 g/mol, XLogP of 0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloroamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 118878387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).