5-[(4-chlorophenyl)methyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C14H14ClN3O3 — CID 7595937

IUPAC5-[(4-chlorophenyl)methyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/Cc2ccc(Cl)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C14H14ClN3O3/c1-17-12(19)11(13(20)18(2)14(17)21)8-16-7-9-3-5-10(15)6-4-9/h3-6,8,11H,7H2,1-2H3/b16-8+
InChIKeyHJWTXJXFFIVYEP-LZYBPNLTSA-N
MW307.74 g/mol
LogP1.58
Rot. Bonds3

About 5-[(4-chlorophenyl)methyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(4-chlorophenyl)methyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 7595937) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID7595937
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name5-[(4-chlorophenyl)methyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/Cc2ccc(Cl)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C14H14ClN3O3/c1-17-12(19)11(13(20)18(2)14(17)21)8-16-7-9-3-5-10(15)6-4-9/h3-6,8,11H,7H2,1-2H3/b16-8+
InChIKeyHJWTXJXFFIVYEP-LZYBPNLTSA-N
XLogP1.58
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059871
(4R)-4-[(4-chlorophenyl)methyliminomethyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 11921188
2-[(4-chlorophenyl)methyliminomethyl]-5-phenylcyclohexane-1,3-dione
CID 7456629
1-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-ylimidazolidine-2,4-dione
CID 59834705
(3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
CID 7241387
4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
CID 7001265
1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]methanimine
CID 10683004
2-[(4-chlorophenyl)methylimino]ethanol
CID 89300193
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 78208112
7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78201470
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 78304363
(5S)-3-[(4-chlorophenyl)methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 2604902

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-chlorophenyl)methyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 7595937) is 5-[(4-chlorophenyl)methyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-chlorophenyl)methyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(/C=N/Cc2ccc(Cl)cc2)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(4-chlorophenyl)methyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is HJWTXJXFFIVYEP-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-17-12(19)11(13(20)18(2)14(17)21)8-16-7-9-3-5-10(15)6-4-9/h3-6,8,11H,7H2,1-2H3/b16-8+.
What are the key properties of 5-[(4-chlorophenyl)methyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(4-chlorophenyl)methyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 307.74 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7595937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).