(5R)-1-(3,4-dimethylphenyl)-5-[[(1R)-1-phenylethyl]iminomethyl]-1,3-diazinane-2,4,6-trione

C21H21N3O3 — CID 7474510

IUPAC(5R)-1-(3,4-dimethylphenyl)-5-[[(1R)-1-phenylethyl]iminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/[C@H](C)c3ccccc3)C2=O)cc1C
InChIInChI=1S/C21H21N3O3/c1-13-9-10-17(11-14(13)2)24-20(26)18(19(25)23-21(24)27)12-22-15(3)16-7-5-4-6-8-16/h4-12,15,18H,1-3H3,(H,23,25,27)/b22-12+/t15-,18-/m1/s1
InChIKeyZTWFPQLAUVXPKA-FWVFGPMWSA-N
MW363.42 g/mol
LogP3.33
Rot. Bonds4

About (5R)-1-(3,4-dimethylphenyl)-5-[[(1R)-1-phenylethyl]iminomethyl]-1,3-diazinane-2,4,6-trione

(5R)-1-(3,4-dimethylphenyl)-5-[[(1R)-1-phenylethyl]iminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7474510) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (5R)-1-(3,4-dimethylphenyl)-5-[[(1R)-1-phenylethyl]iminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-(3,4-dimethylphenyl)-5-[[(1R)-1-phenylethyl]iminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID7474510
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(5R)-1-(3,4-dimethylphenyl)-5-[[(1R)-1-phenylethyl]iminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/[C@H](C)c3ccccc3)C2=O)cc1C
InChIInChI=1S/C21H21N3O3/c1-13-9-10-17(11-14(13)2)24-20(26)18(19(25)23-21(24)27)12-22-15(3)16-7-5-4-6-8-16/h4-12,15,18H,1-3H3,(H,23,25,27)/b22-12+/t15-,18-/m1/s1
InChIKeyZTWFPQLAUVXPKA-FWVFGPMWSA-N
XLogP3.33
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
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

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(5E)-5-{[(2-aminophenyl)amino]methylidene}-3-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4(3H,5H)-dione
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CID 5349996
3-N-(2,3-dimethylphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
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(5E)-5-{[(2-aminocyclohexyl)amino]methylidene}-3-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4(3H,5H)-dione
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CID 136247043
US11116757, No. A31
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1-Piperidineacetamide, N-(((3,4-dimethylphenyl)amino)carbonyl)-2-methyl-
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N-(((3,4-Dimethylphenyl)amino)carbonyl)-3-methyl-1-piperidineacetamide
CID 3041065
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CID 3582808

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(3,4-dimethylphenyl)-5-[[(1R)-1-phenylethyl]iminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-(3,4-dimethylphenyl)-5-[[(1R)-1-phenylethyl]iminomethyl]-1,3-diazinane-2,4,6-trione (CID 7474510) is (5R)-1-(3,4-dimethylphenyl)-5-[[(1R)-1-phenylethyl]iminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-(3,4-dimethylphenyl)-5-[[(1R)-1-phenylethyl]iminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-(3,4-dimethylphenyl)-5-[[(1R)-1-phenylethyl]iminomethyl]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/[C@H](C)c3ccccc3)C2=O)cc1C.
What is the InChIKey of (5R)-1-(3,4-dimethylphenyl)-5-[[(1R)-1-phenylethyl]iminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is ZTWFPQLAUVXPKA-FWVFGPMWSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-9-10-17(11-14(13)2)24-20(26)18(19(25)23-21(24)27)12-22-15(3)16-7-5-4-6-8-16/h4-12,15,18H,1-3H3,(H,23,25,27)/b22-12+/t15-,18-/m1/s1.
What are the key properties of (5R)-1-(3,4-dimethylphenyl)-5-[[(1R)-1-phenylethyl]iminomethyl]-1,3-diazinane-2,4,6-trione?
(5R)-1-(3,4-dimethylphenyl)-5-[[(1R)-1-phenylethyl]iminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 363.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(3,4-dimethylphenyl)-5-[[(1R)-1-phenylethyl]iminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7474510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).