1-(4-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

C26H26N4O4 — CID 2906437

IUPAC1-(4-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)cc1
InChIInChI=1S/C26H26N4O4/c1-2-34-22-5-3-21(4-6-22)30-24(32)26(23(31)29-25(30)33,13-7-19-9-15-27-16-10-19)14-8-20-11-17-28-18-12-20/h3-6,9-12,15-18H,2,7-8,13-14H2,1H3,(H,29,31,33)
InChIKeyOONSREPKIDZNAW-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.71
Rot. Bonds9

About 1-(4-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

1-(4-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2906437) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID2906437
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name1-(4-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)cc1
InChIInChI=1S/C26H26N4O4/c1-2-34-22-5-3-21(4-6-22)30-24(32)26(23(31)29-25(30)33,13-7-19-9-15-27-16-10-19)14-8-20-11-17-28-18-12-20/h3-6,9-12,15-18H,2,7-8,13-14H2,1H3,(H,29,31,33)
InChIKeyOONSREPKIDZNAW-UHFFFAOYSA-N
XLogP3.71
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-(2-pyridin-2-ylacetyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
CID 73213027
5-(4-Benzyloxy-benzyl)-5-(2-pyridin-4-yl-ethyl)-pyrimidine-2,4,6-trione
CID 1398560
5-[(4-Propan-2-yloxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
CID 1396628
1-(2-Ethoxy-phenyl)-5,5-bis-(2-pyridin-4-yl-ethyl)-pyrimidine-2,4,6-trione
CID 2918174
1-(4-Methoxy-phenyl)-5,5-bis-(2-pyridin-4-yl-ethyl)-pyrimidine-2,4,6-trione
CID 2918590
N-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide
CID 3234592
N-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 3234865
N-(4-methoxyphenyl)-3-{3-[methyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl}piperidine-1-carboxamide
CID 16192027
4-(4-Ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one
CID 45379716
N-[4-(1-pentanoylpiperidin-4-yl)oxyphenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57510524
N-[4-(1-butanoylpiperidin-4-yl)oxyphenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57510526
N-[4-[1-(2-methylbutanoyl)piperidin-4-yl]oxyphenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57510527

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 2906437) is 1-(4-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is CCOc1ccc(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is OONSREPKIDZNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-2-34-22-5-3-21(4-6-22)30-24(32)26(23(31)29-25(30)33,13-7-19-9-15-27-16-10-19)14-8-20-11-17-28-18-12-20/h3-6,9-12,15-18H,2,7-8,13-14H2,1H3,(H,29,31,33).
What are the key properties of 1-(4-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
1-(4-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 458.52 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2906437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).