4,6-dichloro-2,5-dimethylpyrimidine;4-hydroxy-2,5-dimethyl-1H-pyrimidin-6-one;phosphoryl trichloride

C12H14Cl5N4O3P — CID 157084180

IUPAC4,6-dichloro-2,5-dimethylpyrimidine;4-hydroxy-2,5-dimethyl-1H-pyrimidin-6-one;phosphoryl trichloride
SMILESCc1nc(Cl)c(C)c(Cl)n1.Cc1nc(O)c(C)c(=O)[nH]1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C6H6Cl2N2.C6H8N2O2.Cl3OP/c1-3-5(7)9-4(2)10-6(3)8;1-3-5(9)7-4(2)8-6(3)10;1-5(2,3)4/h1-2H3;1-2H3,(H2,7,8,9,10);
InChIKeyADWZVGXHJRVYBG-UHFFFAOYSA-N
MW470.51 g/mol
LogP5.30
Rot. Bonds

About 4,6-dichloro-2,5-dimethylpyrimidine;4-hydroxy-2,5-dimethyl-1H-pyrimidin-6-one;phosphoryl trichloride

4,6-dichloro-2,5-dimethylpyrimidine;4-hydroxy-2,5-dimethyl-1H-pyrimidin-6-one;phosphoryl trichloride (PubChem CID 157084180) has the molecular formula C12H14Cl5N4O3P and a molecular weight of 470.51 g/mol. Its IUPAC name is 4,6-dichloro-2,5-dimethylpyrimidine;4-hydroxy-2,5-dimethyl-1H-pyrimidin-6-one;phosphoryl trichloride.

Molecular Properties

Compound Name4,6-dichloro-2,5-dimethylpyrimidine;4-hydroxy-2,5-dimethyl-1H-pyrimidin-6-one;phosphoryl trichloride
PubChem CID157084180
Molecular FormulaC12H14Cl5N4O3P
Molecular Weight470.51 g/mol
Exact Mass467.92
IUPAC Name4,6-dichloro-2,5-dimethylpyrimidine;4-hydroxy-2,5-dimethyl-1H-pyrimidin-6-one;phosphoryl trichloride
SMILESCc1nc(Cl)c(C)c(Cl)n1.Cc1nc(O)c(C)c(=O)[nH]1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C6H6Cl2N2.C6H8N2O2.Cl3OP/c1-3-5(7)9-4(2)10-6(3)8;1-3-5(9)7-4(2)8-6(3)10;1-5(2,3)4/h1-2H3;1-2H3,(H2,7,8,9,10);
InChIKeyADWZVGXHJRVYBG-UHFFFAOYSA-N
XLogP5.30
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2,5-dimethylpyrimidine;4-hydroxy-2,5-dimethyl-1H-pyrimidin-6-one;phosphoryl trichloride?
The IUPAC name of 4,6-dichloro-2,5-dimethylpyrimidine;4-hydroxy-2,5-dimethyl-1H-pyrimidin-6-one;phosphoryl trichloride (CID 157084180) is 4,6-dichloro-2,5-dimethylpyrimidine;4-hydroxy-2,5-dimethyl-1H-pyrimidin-6-one;phosphoryl trichloride.
What is the SMILES notation for 4,6-dichloro-2,5-dimethylpyrimidine;4-hydroxy-2,5-dimethyl-1H-pyrimidin-6-one;phosphoryl trichloride?
The canonical SMILES for 4,6-dichloro-2,5-dimethylpyrimidine;4-hydroxy-2,5-dimethyl-1H-pyrimidin-6-one;phosphoryl trichloride is Cc1nc(Cl)c(C)c(Cl)n1.Cc1nc(O)c(C)c(=O)[nH]1.O=P(Cl)(Cl)Cl.
What is the InChIKey of 4,6-dichloro-2,5-dimethylpyrimidine;4-hydroxy-2,5-dimethyl-1H-pyrimidin-6-one;phosphoryl trichloride?
The InChIKey is ADWZVGXHJRVYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2N2.C6H8N2O2.Cl3OP/c1-3-5(7)9-4(2)10-6(3)8;1-3-5(9)7-4(2)8-6(3)10;1-5(2,3)4/h1-2H3;1-2H3,(H2,7,8,9,10);.
What are the key properties of 4,6-dichloro-2,5-dimethylpyrimidine;4-hydroxy-2,5-dimethyl-1H-pyrimidin-6-one;phosphoryl trichloride?
4,6-dichloro-2,5-dimethylpyrimidine;4-hydroxy-2,5-dimethyl-1H-pyrimidin-6-one;phosphoryl trichloride has a molecular weight of 470.51 g/mol, XLogP of 5.30, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2,5-dimethylpyrimidine;4-hydroxy-2,5-dimethyl-1H-pyrimidin-6-one;phosphoryl trichloride is sourced from PubChem (CID 157084180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).