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

C24H15BrN4O6 — CID 4609786

IUPAC2-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione
SMILESCc1cc(-n2c(O)c(C=NN3C(=O)c4cccc5cc(O)cc(c45)C3=O)c(=O)[nH]c2=O)ccc1Br
InChIInChI=1S/C24H15BrN4O6/c1-11-7-13(5-6-18(11)25)28-21(32)17(20(31)27-24(28)35)10-26-29-22(33)15-4-2-3-12-8-14(30)9-16(19(12)15)23(29)34/h2-10,30,32H,1H3,(H,27,31,35)
InChIKeyMTLHZMPXQFPYFS-UHFFFAOYSA-N
MW535.31 g/mol
LogP2.79
Rot. Bonds3

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

2-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione (PubChem CID 4609786) has the molecular formula C24H15BrN4O6 and a molecular weight of 535.31 g/mol. Its IUPAC name is 2-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione
PubChem CID4609786
Molecular FormulaC24H15BrN4O6
Molecular Weight535.31 g/mol
Exact Mass534.02
IUPAC Name2-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione
SMILESCc1cc(-n2c(O)c(C=NN3C(=O)c4cccc5cc(O)cc(c45)C3=O)c(=O)[nH]c2=O)ccc1Br
InChIInChI=1S/C24H15BrN4O6/c1-11-7-13(5-6-18(11)25)28-21(32)17(20(31)27-24(28)35)10-26-29-22(33)15-4-2-3-12-8-14(30)9-16(19(12)15)23(29)34/h2-10,30,32H,1H3,(H,27,31,35)
InChIKeyMTLHZMPXQFPYFS-UHFFFAOYSA-N
XLogP2.79
TPSA145.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.31
LogP ≤ 52.79
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-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione (CID 4609786) is 2-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione is Cc1cc(-n2c(O)c(C=NN3C(=O)c4cccc5cc(O)cc(c45)C3=O)c(=O)[nH]c2=O)ccc1Br.
What is the InChIKey of 2-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is MTLHZMPXQFPYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrN4O6/c1-11-7-13(5-6-18(11)25)28-21(32)17(20(31)27-24(28)35)10-26-29-22(33)15-4-2-3-12-8-14(30)9-16(19(12)15)23(29)34/h2-10,30,32H,1H3,(H,27,31,35).
What are the key properties of 2-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione?
2-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 535.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4609786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).