(5S)-1-[4-(dimethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione

C13H17N3O2 — CID 850222

IUPAC(5S)-1-[4-(dimethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione
SMILESC[C@H]1CN(c2ccc(N(C)C)cc2)C(=O)NC1=O
InChIInChI=1S/C13H17N3O2/c1-9-8-16(13(18)14-12(9)17)11-6-4-10(5-7-11)15(2)3/h4-7,9H,8H2,1-3H3,(H,14,17,18)/t9-/m0/s1
InChIKeyJWJCPSVIBZYHTC-VIFPVBQESA-N
MW247.30 g/mol
LogP1.44
Rot. Bonds2

About (5S)-1-[4-(dimethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione

(5S)-1-[4-(dimethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione (PubChem CID 850222) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (5S)-1-[4-(dimethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(5S)-1-[4-(dimethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione
PubChem CID850222
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(5S)-1-[4-(dimethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione
SMILESC[C@H]1CN(c2ccc(N(C)C)cc2)C(=O)NC1=O
InChIInChI=1S/C13H17N3O2/c1-9-8-16(13(18)14-12(9)17)11-6-4-10(5-7-11)15(2)3/h4-7,9H,8H2,1-3H3,(H,14,17,18)/t9-/m0/s1
InChIKeyJWJCPSVIBZYHTC-VIFPVBQESA-N
XLogP1.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[4-(dimethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of (5S)-1-[4-(dimethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione (CID 850222) is (5S)-1-[4-(dimethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for (5S)-1-[4-(dimethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for (5S)-1-[4-(dimethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione is C[C@H]1CN(c2ccc(N(C)C)cc2)C(=O)NC1=O.
What is the InChIKey of (5S)-1-[4-(dimethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione?
The InChIKey is JWJCPSVIBZYHTC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9-8-16(13(18)14-12(9)17)11-6-4-10(5-7-11)15(2)3/h4-7,9H,8H2,1-3H3,(H,14,17,18)/t9-/m0/s1.
What are the key properties of (5S)-1-[4-(dimethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione?
(5S)-1-[4-(dimethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione has a molecular weight of 247.30 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[4-(dimethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 850222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).