(5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione

C18H21N3O4 — CID 6956073

IUPAC(5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/C[C@@H]3CCCO3)C2=O)cc1C
InChIInChI=1S/C18H21N3O4/c1-11-5-6-13(8-12(11)2)21-17(23)15(16(22)20-18(21)24)10-19-9-14-4-3-7-25-14/h5-6,8,10,14-15H,3-4,7,9H2,1-2H3,(H,20,22,24)/b19-10+/t14-,15+/m0/s1
InChIKeyMFHSORIMDHIYRE-KDARVREZSA-N
MW343.38 g/mol
LogP1.75
Rot. Bonds4

About (5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione

(5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 6956073) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID6956073
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/C[C@@H]3CCCO3)C2=O)cc1C
InChIInChI=1S/C18H21N3O4/c1-11-5-6-13(8-12(11)2)21-17(23)15(16(22)20-18(21)24)10-19-9-14-4-3-7-25-14/h5-6,8,10,14-15H,3-4,7,9H2,1-2H3,(H,20,22,24)/b19-10+/t14-,15+/m0/s1
InChIKeyMFHSORIMDHIYRE-KDARVREZSA-N
XLogP1.75
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione (CID 6956073) is (5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/C[C@@H]3CCCO3)C2=O)cc1C.
What is the InChIKey of (5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is MFHSORIMDHIYRE-KDARVREZSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-5-6-13(8-12(11)2)21-17(23)15(16(22)20-18(21)24)10-19-9-14-4-3-7-25-14/h5-6,8,10,14-15H,3-4,7,9H2,1-2H3,(H,20,22,24)/b19-10+/t14-,15+/m0/s1.
What are the key properties of (5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione?
(5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 343.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6956073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).