5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione

C13H14ClN3O2 — CID 89447707

IUPAC5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione
SMILESC=C1NC(=O)C(CC)(Cc2ccc(Cl)nc2)C(=O)N1
InChIInChI=1S/C13H14ClN3O2/c1-3-13(6-9-4-5-10(14)15-7-9)11(18)16-8(2)17-12(13)19/h4-5,7H,2-3,6H2,1H3,(H,16,18)(H,17,19)
InChIKeyXXPMQTFZMQVXLC-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.39
Rot. Bonds3

About 5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione

5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione (PubChem CID 89447707) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione
PubChem CID89447707
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione
SMILESC=C1NC(=O)C(CC)(Cc2ccc(Cl)nc2)C(=O)N1
InChIInChI=1S/C13H14ClN3O2/c1-3-13(6-9-4-5-10(14)15-7-9)11(18)16-8(2)17-12(13)19/h4-5,7H,2-3,6H2,1H3,(H,16,18)(H,17,19)
InChIKeyXXPMQTFZMQVXLC-UHFFFAOYSA-N
XLogP1.39
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione (CID 89447707) is 5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione is C=C1NC(=O)C(CC)(Cc2ccc(Cl)nc2)C(=O)N1.
What is the InChIKey of 5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione?
The InChIKey is XXPMQTFZMQVXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-3-13(6-9-4-5-10(14)15-7-9)11(18)16-8(2)17-12(13)19/h4-5,7H,2-3,6H2,1H3,(H,16,18)(H,17,19).
What are the key properties of 5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione?
5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione has a molecular weight of 279.73 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 89447707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).