1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea

C22H17N5O4 — CID 135822207

IUPAC1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea
SMILESO=C(N/N=C/c1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O)Nc1ccccc1
InChIInChI=1S/C22H17N5O4/c28-19-17(13-23-26-21(30)24-15-9-2-1-3-10-15)20(29)27(22(31)25-19)18-12-6-8-14-7-4-5-11-16(14)18/h1-13,29H,(H2,24,26,30)(H,25,28,31)/b23-13+
InChIKeyMABDLAZZLGWLHT-YDZHTSKRSA-N
MW415.41 g/mol
LogP2.54
Rot. Bonds4

About 1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea

1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea (PubChem CID 135822207) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea
PubChem CID135822207
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC Name1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea
SMILESO=C(N/N=C/c1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O)Nc1ccccc1
InChIInChI=1S/C22H17N5O4/c28-19-17(13-23-26-21(30)24-15-9-2-1-3-10-15)20(29)27(22(31)25-19)18-12-6-8-14-7-4-5-11-16(14)18/h1-13,29H,(H2,24,26,30)(H,25,28,31)/b23-13+
InChIKeyMABDLAZZLGWLHT-YDZHTSKRSA-N
XLogP2.54
TPSA128.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
CID 135752219
1-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
CID 3753412
6-hydroxy-1-naphthalen-1-yl-5-(propyliminomethyl)pyrimidine-2,4-dione
CID 137073220
5-[(2,6-dimethylphenyl)iminomethyl]-6-hydroxy-1-naphthalen-1-ylpyrimidine-2,4-dione
CID 137073863
N-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 5131295
1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135679603
[(E)-[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135717075
5-[3-(diethylamino)propyliminomethyl]-6-hydroxy-1-naphthalen-1-ylpyrimidine-2,4-dione
CID 3547283
(E)-N-[[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylprop-2-enamide
CID 137070402
6-hydroxy-5-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione
CID 137073218
N-[(E)-[1-(2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-3-carboxamide
CID 135684719
1-(2-chlorophenyl)-6-hydroxy-5-[(2-hydroxyethylhydrazinylidene)methyl]pyrimidine-2,4-dione
CID 4288914

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea (CID 135822207) is 1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea is O=C(N/N=C/c1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O)Nc1ccccc1.
What is the InChIKey of 1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea?
The InChIKey is MABDLAZZLGWLHT-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H17N5O4/c28-19-17(13-23-26-21(30)24-15-9-2-1-3-10-15)20(29)27(22(31)25-19)18-12-6-8-14-7-4-5-11-16(14)18/h1-13,29H,(H2,24,26,30)(H,25,28,31)/b23-13+.
What are the key properties of 1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea?
1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea has a molecular weight of 415.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea is sourced from PubChem (CID 135822207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).