5-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)-pyridin-4-ylmethyl]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione

C34H23N5O6 — CID 5228227

IUPAC5-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)-pyridin-4-ylmethyl]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc3ccccc23)C(=O)C1C(c1ccncc1)c1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O
InChIInChI=1S/C34H23N5O6/c40-29-27(31(42)38(33(44)36-29)24-13-5-9-19-7-1-3-11-22(19)24)26(21-15-17-35-18-16-21)28-30(41)37-34(45)39(32(28)43)25-14-6-10-20-8-2-4-12-23(20)25/h1-18,26-27,43H,(H,36,40,44)(H,37,41,45)
InChIKeyPNAFNHBYZYBCCC-UHFFFAOYSA-N
MW597.59 g/mol
LogP3.96
Rot. Bonds5

About 5-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)-pyridin-4-ylmethyl]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione

5-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)-pyridin-4-ylmethyl]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione (PubChem CID 5228227) has the molecular formula C34H23N5O6 and a molecular weight of 597.59 g/mol. Its IUPAC name is 5-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)-pyridin-4-ylmethyl]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)-pyridin-4-ylmethyl]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
PubChem CID5228227
Molecular FormulaC34H23N5O6
Molecular Weight597.59 g/mol
Exact Mass597.16
IUPAC Name5-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)-pyridin-4-ylmethyl]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc3ccccc23)C(=O)C1C(c1ccncc1)c1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O
InChIInChI=1S/C34H23N5O6/c40-29-27(31(42)38(33(44)36-29)24-13-5-9-19-7-1-3-11-22(19)24)26(21-15-17-35-18-16-21)28-30(41)37-34(45)39(32(28)43)25-14-6-10-20-8-2-4-12-23(20)25/h1-18,26-27,43H,(H,36,40,44)(H,37,41,45)
InChIKeyPNAFNHBYZYBCCC-UHFFFAOYSA-N
XLogP3.96
TPSA154.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.59
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 5-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)-pyridin-4-ylmethyl]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)-pyridin-4-ylmethyl]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione (CID 5228227) is 5-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)-pyridin-4-ylmethyl]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)-pyridin-4-ylmethyl]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)-pyridin-4-ylmethyl]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc3ccccc23)C(=O)C1C(c1ccncc1)c1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)-pyridin-4-ylmethyl]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is PNAFNHBYZYBCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N5O6/c40-29-27(31(42)38(33(44)36-29)24-13-5-9-19-7-1-3-11-22(19)24)26(21-15-17-35-18-16-21)28-30(41)37-34(45)39(32(28)43)25-14-6-10-20-8-2-4-12-23(20)25/h1-18,26-27,43H,(H,36,40,44)(H,37,41,45).
What are the key properties of 5-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)-pyridin-4-ylmethyl]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?
5-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)-pyridin-4-ylmethyl]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 597.59 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)-pyridin-4-ylmethyl]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5228227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).