1,3-dimethyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

C12H18N2O3 — CID 606975

IUPAC1,3-dimethyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)C)C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C12H18N2O3/c1-6-7-12(8(2)3)9(15)13(4)11(17)14(5)10(12)16/h6,8H,1,7H2,2-5H3
InChIKeyVWSMYPQLKQLMPN-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.26
Rot. Bonds3

About 1,3-dimethyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 606975) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID606975
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1,3-dimethyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)C)C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C12H18N2O3/c1-6-7-12(8(2)3)9(15)13(4)11(17)14(5)10(12)16/h6,8H,1,7H2,2-5H3
InChIKeyVWSMYPQLKQLMPN-UHFFFAOYSA-N
XLogP1.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 606975) is 1,3-dimethyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCC1(C(C)C)C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is VWSMYPQLKQLMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-6-7-12(8(2)3)9(15)13(4)11(17)14(5)10(12)16/h6,8H,1,7H2,2-5H3.
What are the key properties of 1,3-dimethyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 238.29 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 606975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).