(5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione

C21H21N3O3 — CID 7462003

IUPAC(5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\[C@H](C)c1ccccc1)[C@@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O
InChIInChI=1S/C21H21N3O3/c1-13-9-7-8-12-17(13)24-20(26)18(19(25)23-21(24)27)15(3)22-14(2)16-10-5-4-6-11-16/h4-12,14,18H,1-3H3,(H,23,25,27)/b22-15+/t14-,18-/m1/s1
InChIKeyWREXYCKRZMDURX-JLXMBRGGSA-N
MW363.42 g/mol
LogP3.42
Rot. Bonds4

About (5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione

(5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7462003) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7462003
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\[C@H](C)c1ccccc1)[C@@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O
InChIInChI=1S/C21H21N3O3/c1-13-9-7-8-12-17(13)24-20(26)18(19(25)23-21(24)27)15(3)22-14(2)16-10-5-4-6-11-16/h4-12,14,18H,1-3H3,(H,23,25,27)/b22-15+/t14-,18-/m1/s1
InChIKeyWREXYCKRZMDURX-JLXMBRGGSA-N
XLogP3.42
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 ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of (5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7462003) is (5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione is C/C(=N\[C@H](C)c1ccccc1)[C@@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O.
What is the InChIKey of (5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is WREXYCKRZMDURX-JLXMBRGGSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-9-7-8-12-17(13)24-20(26)18(19(25)23-21(24)27)15(3)22-14(2)16-10-5-4-6-11-16/h4-12,14,18H,1-3H3,(H,23,25,27)/b22-15+/t14-,18-/m1/s1.
What are the key properties of (5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
(5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 363.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7462003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).