2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C13H13Cl2N3O2 — CID 135457746

IUPAC2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2c(Cl)ncnc2Cl)=C(O)C1
InChIInChI=1S/C13H13Cl2N3O2/c1-13(2)3-8(19)7(9(20)4-13)5-16-10-11(14)17-6-18-12(10)15/h5-6,19H,3-4H2,1-2H3/b16-5+
InChIKeyQXNOEACUTMBUGT-FZSIALSZSA-N
MW314.17 g/mol
LogP3.69
Rot. Bonds2

About 2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135457746) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135457746
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2c(Cl)ncnc2Cl)=C(O)C1
InChIInChI=1S/C13H13Cl2N3O2/c1-13(2)3-8(19)7(9(20)4-13)5-16-10-11(14)17-6-18-12(10)15/h5-6,19H,3-4H2,1-2H3/b16-5+
InChIKeyQXNOEACUTMBUGT-FZSIALSZSA-N
XLogP3.69
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135457746) is 2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/c2c(Cl)ncnc2Cl)=C(O)C1.
What is the InChIKey of 2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is QXNOEACUTMBUGT-FZSIALSZSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-13(2)3-8(19)7(9(20)4-13)5-16-10-11(14)17-6-18-12(10)15/h5-6,19H,3-4H2,1-2H3/b16-5+.
What are the key properties of 2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 314.17 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135457746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).