6-[(4-chlorophenyl)methylideneamino]-1H-pyrimidine-2,4-dione

C11H8ClN3O2 — CID 71382028

IUPAC6-[(4-chlorophenyl)methylideneamino]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(N=Cc2ccc(Cl)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C11H8ClN3O2/c12-8-3-1-7(2-4-8)6-13-9-5-10(16)15-11(17)14-9/h1-6H,(H2,14,15,16,17)
InChIKeyXNMNGPYCUOTYHC-UHFFFAOYSA-N
MW249.66 g/mol
LogP1.47
Rot. Bonds2

About 6-[(4-chlorophenyl)methylideneamino]-1H-pyrimidine-2,4-dione

6-[(4-chlorophenyl)methylideneamino]-1H-pyrimidine-2,4-dione (PubChem CID 71382028) has the molecular formula C11H8ClN3O2 and a molecular weight of 249.66 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylideneamino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylideneamino]-1H-pyrimidine-2,4-dione
PubChem CID71382028
Molecular FormulaC11H8ClN3O2
Molecular Weight249.66 g/mol
Exact Mass249.03
IUPAC Name6-[(4-chlorophenyl)methylideneamino]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(N=Cc2ccc(Cl)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C11H8ClN3O2/c12-8-3-1-7(2-4-8)6-13-9-5-10(16)15-11(17)14-9/h1-6H,(H2,14,15,16,17)
InChIKeyXNMNGPYCUOTYHC-UHFFFAOYSA-N
XLogP1.47
TPSA78.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-[(4-chlorophenyl)methylideneamino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(4-chlorophenyl)methylideneamino]-1H-pyrimidine-2,4-dione (CID 71382028) is 6-[(4-chlorophenyl)methylideneamino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(4-chlorophenyl)methylideneamino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(4-chlorophenyl)methylideneamino]-1H-pyrimidine-2,4-dione is O=c1cc(N=Cc2ccc(Cl)cc2)[nH]c(=O)[nH]1.
What is the InChIKey of 6-[(4-chlorophenyl)methylideneamino]-1H-pyrimidine-2,4-dione?
The InChIKey is XNMNGPYCUOTYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2/c12-8-3-1-7(2-4-8)6-13-9-5-10(16)15-11(17)14-9/h1-6H,(H2,14,15,16,17).
What are the key properties of 6-[(4-chlorophenyl)methylideneamino]-1H-pyrimidine-2,4-dione?
6-[(4-chlorophenyl)methylideneamino]-1H-pyrimidine-2,4-dione has a molecular weight of 249.66 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylideneamino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 71382028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).