Barbituric acid, 5-allyl-5-(2-methoxypropyl)-

C11H16N2O4 — CID 24189

IUPAC5-(2-methoxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESCC(CC1(C(=O)NC(=O)NC1=O)CC=C)OC
InChIInChI=1S/C11H16N2O4/c1-4-5-11(6-7(2)17-3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChIKeySYYKWEOXGOHBFJ-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.70
Rot. Bonds5

About Barbituric acid, 5-allyl-5-(2-methoxypropyl)-

Barbituric acid, 5-allyl-5-(2-methoxypropyl)- (PubChem CID 24189) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-(2-methoxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound NameBarbituric acid, 5-allyl-5-(2-methoxypropyl)-
PubChem CID24189
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name5-(2-methoxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESCC(CC1(C(=O)NC(=O)NC1=O)CC=C)OC
InChIInChI=1S/C11H16N2O4/c1-4-5-11(6-7(2)17-3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChIKeySYYKWEOXGOHBFJ-UHFFFAOYSA-N
XLogP0.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity344

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Butalbital
CID 2481
Proxibarbal
CID 17336
Nealbarbital
CID 521716
Butalbital-d5
CID 45038482
Barbituric acid, 5-allyl-5-(2-hydroxy-3-iodopropyl)-
CID 18624
4,6-Dihydroxy-5-(prop-2-en-1-yl)-5-(1-propoxyethyl)pyrimidin-2(5H)-one
CID 33132
Barbituric acid, 5-allyl-5-(1-ethoxyethyl)-
CID 48534
Barbituric acid, 5-allyl-5-(2-hydroxypropyl)-1-methyl-, (2R*,3S*)-
CID 210683
Barbituric acid, 5-allyl-5-(2-hydroxypropyl)-1-methyl-, (2R*,3R*)-
CID 210727
1,3-Dimethyl-5-allyl-5-(beta-hydroxypropyl)barbituric acid
CID 3026928
1-Methyl-5-allyl-5-(beta-hydroxypropyl)barbituric acid
CID 3026929
5-(2-Hydroxypentyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 47287

Frequently Asked Questions

What is the IUPAC name of Barbituric acid, 5-allyl-5-(2-methoxypropyl)-?
The IUPAC name of Barbituric acid, 5-allyl-5-(2-methoxypropyl)- (CID 24189) is 5-(2-methoxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for Barbituric acid, 5-allyl-5-(2-methoxypropyl)-?
The canonical SMILES for Barbituric acid, 5-allyl-5-(2-methoxypropyl)- is CC(CC1(C(=O)NC(=O)NC1=O)CC=C)OC.
What is the InChIKey of Barbituric acid, 5-allyl-5-(2-methoxypropyl)-?
The InChIKey is SYYKWEOXGOHBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-4-5-11(6-7(2)17-3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16).
What are the key properties of Barbituric acid, 5-allyl-5-(2-methoxypropyl)-?
Barbituric acid, 5-allyl-5-(2-methoxypropyl)- has a molecular weight of 240.26 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Barbituric acid, 5-allyl-5-(2-methoxypropyl)- is sourced from PubChem (CID 24189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).