4,6-dichloro-1H-pyrimidin-2-one

C8H4Cl4N4O2 — CID 171036306

IUPAC4,6-dichloro-1H-pyrimidin-2-one
SMILESO=c1nc(Cl)cc(Cl)[nH]1.O=c1nc(Cl)cc(Cl)[nH]1
InChIInChI=1S/2C4H2Cl2N2O/c2*5-2-1-3(6)8-4(9)7-2/h2*1H,(H,7,8,9)
InChIKeyIPVWVSWBJAYDKG-UHFFFAOYSA-N
MW329.96 g/mol
LogP2.15
Rot. Bonds

About 4,6-dichloro-1H-pyrimidin-2-one

4,6-dichloro-1H-pyrimidin-2-one (PubChem CID 171036306) has the molecular formula C8H4Cl4N4O2 and a molecular weight of 329.96 g/mol. Its IUPAC name is 4,6-dichloro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4,6-dichloro-1H-pyrimidin-2-one
PubChem CID171036306
Molecular FormulaC8H4Cl4N4O2
Molecular Weight329.96 g/mol
Exact Mass327.91
IUPAC Name4,6-dichloro-1H-pyrimidin-2-one
SMILESO=c1nc(Cl)cc(Cl)[nH]1.O=c1nc(Cl)cc(Cl)[nH]1
InChIInChI=1S/2C4H2Cl2N2O/c2*5-2-1-3(6)8-4(9)7-2/h2*1H,(H,7,8,9)
InChIKeyIPVWVSWBJAYDKG-UHFFFAOYSA-N
XLogP2.15
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.96
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-1H-pyrimidin-2-one?
The IUPAC name of 4,6-dichloro-1H-pyrimidin-2-one (CID 171036306) is 4,6-dichloro-1H-pyrimidin-2-one.
What is the SMILES notation for 4,6-dichloro-1H-pyrimidin-2-one?
The canonical SMILES for 4,6-dichloro-1H-pyrimidin-2-one is O=c1nc(Cl)cc(Cl)[nH]1.O=c1nc(Cl)cc(Cl)[nH]1.
What is the InChIKey of 4,6-dichloro-1H-pyrimidin-2-one?
The InChIKey is IPVWVSWBJAYDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H2Cl2N2O/c2*5-2-1-3(6)8-4(9)7-2/h2*1H,(H,7,8,9).
What are the key properties of 4,6-dichloro-1H-pyrimidin-2-one?
4,6-dichloro-1H-pyrimidin-2-one has a molecular weight of 329.96 g/mol, XLogP of 2.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-1H-pyrimidin-2-one is sourced from PubChem (CID 171036306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).