1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate

C29H43N5O11 — CID 163996968

IUPAC1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate
SMILESC=CCn1c(=O)n(C)c(=O)n(C)c1=O.CCC(O)CN1C(=O)N(CC(O)CC)C(C)(C)C1=O.COC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H24N2O4.C8H11N3O3.C8H8O4/c1-5-9(16)7-14-11(18)13(3,4)15(12(14)19)8-10(17)6-2;1-4-5-11-7(13)9(2)6(12)10(3)8(11)14;1-12-8(11)5-2-3-6(9)7(10)4-5/h9-10,16-17H,5-8H2,1-4H3;4H,1,5H2,2-3H3;2-4,9-10H,1H3
InChIKeyUFNRZZFPFWWLBH-UHFFFAOYSA-N
MW637.69 g/mol
LogP-0.11
Rot. Bonds9

About 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate

1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate (PubChem CID 163996968) has the molecular formula C29H43N5O11 and a molecular weight of 637.69 g/mol. Its IUPAC name is 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate.

Molecular Properties

Compound Name1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate
PubChem CID163996968
Molecular FormulaC29H43N5O11
Molecular Weight637.69 g/mol
Exact Mass637.30
IUPAC Name1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate
SMILESC=CCn1c(=O)n(C)c(=O)n(C)c1=O.CCC(O)CN1C(=O)N(CC(O)CC)C(C)(C)C1=O.COC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H24N2O4.C8H11N3O3.C8H8O4/c1-5-9(16)7-14-11(18)13(3,4)15(12(14)19)8-10(17)6-2;1-4-5-11-7(13)9(2)6(12)10(3)8(11)14;1-12-8(11)5-2-3-6(9)7(10)4-5/h9-10,16-17H,5-8H2,1-4H3;4H,1,5H2,2-3H3;2-4,9-10H,1H3
InChIKeyUFNRZZFPFWWLBH-UHFFFAOYSA-N
XLogP-0.11
TPSA213.84 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate?
The IUPAC name of 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate (CID 163996968) is 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate.
What is the SMILES notation for 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate?
The canonical SMILES for 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate is C=CCn1c(=O)n(C)c(=O)n(C)c1=O.CCC(O)CN1C(=O)N(CC(O)CC)C(C)(C)C1=O.COC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate?
The InChIKey is UFNRZZFPFWWLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4.C8H11N3O3.C8H8O4/c1-5-9(16)7-14-11(18)13(3,4)15(12(14)19)8-10(17)6-2;1-4-5-11-7(13)9(2)6(12)10(3)8(11)14;1-12-8(11)5-2-3-6(9)7(10)4-5/h9-10,16-17H,5-8H2,1-4H3;4H,1,5H2,2-3H3;2-4,9-10H,1H3.
What are the key properties of 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate?
1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate has a molecular weight of 637.69 g/mol, XLogP of -0.11, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-dimethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methyl 3,4-dihydroxybenzoate is sourced from PubChem (CID 163996968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).