6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea

C20H27N5O4 — CID 4672453

IUPAC6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea
SMILESCN(C)c1ccc(C=C2C(=O)NC(=O)N(CCCCCCNC(N)=O)C2=O)cc1
InChIInChI=1S/C20H27N5O4/c1-24(2)15-9-7-14(8-10-15)13-16-17(26)23-20(29)25(18(16)27)12-6-4-3-5-11-22-19(21)28/h7-10,13H,3-6,11-12H2,1-2H3,(H3,21,22,28)(H,23,26,29)
InChIKeyHNDVNEIPSCOXDS-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.44
Rot. Bonds9

About 6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea

6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea (PubChem CID 4672453) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea.

Molecular Properties

Compound Name6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea
PubChem CID4672453
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea
SMILESCN(C)c1ccc(C=C2C(=O)NC(=O)N(CCCCCCNC(N)=O)C2=O)cc1
InChIInChI=1S/C20H27N5O4/c1-24(2)15-9-7-14(8-10-15)13-16-17(26)23-20(29)25(18(16)27)12-6-4-3-5-11-22-19(21)28/h7-10,13H,3-6,11-12H2,1-2H3,(H3,21,22,28)(H,23,26,29)
InChIKeyHNDVNEIPSCOXDS-UHFFFAOYSA-N
XLogP1.44
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea?
The IUPAC name of 6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea (CID 4672453) is 6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea.
What is the SMILES notation for 6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea?
The canonical SMILES for 6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea is CN(C)c1ccc(C=C2C(=O)NC(=O)N(CCCCCCNC(N)=O)C2=O)cc1.
What is the InChIKey of 6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea?
The InChIKey is HNDVNEIPSCOXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-24(2)15-9-7-14(8-10-15)13-16-17(26)23-20(29)25(18(16)27)12-6-4-3-5-11-22-19(21)28/h7-10,13H,3-6,11-12H2,1-2H3,(H3,21,22,28)(H,23,26,29).
What are the key properties of 6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea?
6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea has a molecular weight of 401.47 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea is sourced from PubChem (CID 4672453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).