5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one

C12H12ClN3O — CID 165155709

IUPAC5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one
SMILES[H]/N=C1\N=C(CC)C(c2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C12H12ClN3O/c1-2-9-10(11(17)16-12(14)15-9)7-3-5-8(13)6-4-7/h3-6,10H,2H2,1H3,(H2,14,16,17)
InChIKeyZBCCMMDCBZYMDG-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.34
Rot. Bonds2

About 5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one

5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one (PubChem CID 165155709) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one
PubChem CID165155709
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one
SMILES[H]/N=C1\N=C(CC)C(c2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C12H12ClN3O/c1-2-9-10(11(17)16-12(14)15-9)7-3-5-8(13)6-4-7/h3-6,10H,2H2,1H3,(H2,14,16,17)
InChIKeyZBCCMMDCBZYMDG-UHFFFAOYSA-N
XLogP2.34
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one (CID 165155709) is 5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one is [H]/N=C1\N=C(CC)C(c2ccc(Cl)cc2)C(=O)N1.
What is the InChIKey of 5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one?
The InChIKey is ZBCCMMDCBZYMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-2-9-10(11(17)16-12(14)15-9)7-3-5-8(13)6-4-7/h3-6,10H,2H2,1H3,(H2,14,16,17).
What are the key properties of 5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one?
5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one has a molecular weight of 249.70 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one is sourced from PubChem (CID 165155709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).