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

C25H24N4O4 — CID 2918499

IUPAC1-(3-methoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cccc(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)c1
InChIInChI=1S/C25H24N4O4/c1-33-21-4-2-3-20(17-21)29-23(31)25(22(30)28-24(29)32,11-5-18-7-13-26-14-8-18)12-6-19-9-15-27-16-10-19/h2-4,7-10,13-17H,5-6,11-12H2,1H3,(H,28,30,32)
InChIKeyZSFCWJIKBMITLM-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.32
Rot. Bonds8

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

1-(3-methoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2918499) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID2918499
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name1-(3-methoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cccc(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)c1
InChIInChI=1S/C25H24N4O4/c1-33-21-4-2-3-20(17-21)29-23(31)25(22(30)28-24(29)32,11-5-18-7-13-26-14-8-18)12-6-19-9-15-27-16-10-19/h2-4,7-10,13-17H,5-6,11-12H2,1H3,(H,28,30,32)
InChIKeyZSFCWJIKBMITLM-UHFFFAOYSA-N
XLogP3.32
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-methoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 2918499) is 1-(3-methoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-methoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-methoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is COc1cccc(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZSFCWJIKBMITLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-33-21-4-2-3-20(17-21)29-23(31)25(22(30)28-24(29)32,11-5-18-7-13-26-14-8-18)12-6-19-9-15-27-16-10-19/h2-4,7-10,13-17H,5-6,11-12H2,1H3,(H,28,30,32).
What are the key properties of 1-(3-methoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
1-(3-methoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 444.49 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2918499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).