1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione

C19H12N2O6 — CID 51039517

IUPAC1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3ccc(=O)[nH]c3=O)cc21
InChIInChI=1S/C19H12N2O6/c22-12-3-1-2-10-15(12)18(26)16-11(17(10)25)6-9(7-13(16)23)8-21-5-4-14(24)20-19(21)27/h1-7,22-23H,8H2,(H,20,24,27)
InChIKeyZARCFDYOBUXKDA-UHFFFAOYSA-N
MW364.31 g/mol
LogP0.77
Rot. Bonds2

About 1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione

1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione (PubChem CID 51039517) has the molecular formula C19H12N2O6 and a molecular weight of 364.31 g/mol. Its IUPAC name is 1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione
PubChem CID51039517
Molecular FormulaC19H12N2O6
Molecular Weight364.31 g/mol
Exact Mass364.07
IUPAC Name1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3ccc(=O)[nH]c3=O)cc21
InChIInChI=1S/C19H12N2O6/c22-12-3-1-2-10-15(12)18(26)16-11(17(10)25)6-9(7-13(16)23)8-21-5-4-14(24)20-19(21)27/h1-7,22-23H,8H2,(H,20,24,27)
InChIKeyZARCFDYOBUXKDA-UHFFFAOYSA-N
XLogP0.77
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione (CID 51039517) is 1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione is O=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3ccc(=O)[nH]c3=O)cc21.
What is the InChIKey of 1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione?
The InChIKey is ZARCFDYOBUXKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O6/c22-12-3-1-2-10-15(12)18(26)16-11(17(10)25)6-9(7-13(16)23)8-21-5-4-14(24)20-19(21)27/h1-7,22-23H,8H2,(H,20,24,27).
What are the key properties of 1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione?
1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 364.31 g/mol, XLogP of 0.77, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 51039517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).