2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione

C25H17BrN4O6 — CID 135432491

IUPAC2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione
SMILESCc1cc(Br)c(-n2c(O)c(/C=N/N3C(=O)c4cccc5cc(O)cc(c45)C3=O)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C25H17BrN4O6/c1-11-6-18(26)19(7-12(11)2)29-22(33)17(21(32)28-25(29)36)10-27-30-23(34)15-5-3-4-13-8-14(31)9-16(20(13)15)24(30)35/h3-10,31,33H,1-2H3,(H,28,32,36)/b27-10+
InChIKeyKVKLKORWWWJRFK-YPXUMCKCSA-N
MW549.34 g/mol
LogP3.10
Rot. Bonds3

About 2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione

2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione (PubChem CID 135432491) has the molecular formula C25H17BrN4O6 and a molecular weight of 549.34 g/mol. Its IUPAC name is 2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione
PubChem CID135432491
Molecular FormulaC25H17BrN4O6
Molecular Weight549.34 g/mol
Exact Mass548.03
IUPAC Name2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione
SMILESCc1cc(Br)c(-n2c(O)c(/C=N/N3C(=O)c4cccc5cc(O)cc(c45)C3=O)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C25H17BrN4O6/c1-11-6-18(26)19(7-12(11)2)29-22(33)17(21(32)28-25(29)36)10-27-30-23(34)15-5-3-4-13-8-14(31)9-16(20(13)15)24(30)35/h3-10,31,33H,1-2H3,(H,28,32,36)/b27-10+
InChIKeyKVKLKORWWWJRFK-YPXUMCKCSA-N
XLogP3.10
TPSA145.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.34
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione (CID 135432491) is 2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione is Cc1cc(Br)c(-n2c(O)c(/C=N/N3C(=O)c4cccc5cc(O)cc(c45)C3=O)c(=O)[nH]c2=O)cc1C.
What is the InChIKey of 2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is KVKLKORWWWJRFK-YPXUMCKCSA-N. The full InChI is InChI=1S/C25H17BrN4O6/c1-11-6-18(26)19(7-12(11)2)29-22(33)17(21(32)28-25(29)36)10-27-30-23(34)15-5-3-4-13-8-14(31)9-16(20(13)15)24(30)35/h3-10,31,33H,1-2H3,(H,28,32,36)/b27-10+.
What are the key properties of 2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione?
2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 549.34 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 135432491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).