6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione

C30H24N2O5 — CID 15957783

IUPAC6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(Cc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(=O)[nH]c1=O
InChIInChI=1S/C30H24N2O5/c1-4-20-25(26(33)19-12-16(2)11-17(3)13-19)32(30(37)31-29(20)36)15-18-9-10-23-24(14-18)28(35)22-8-6-5-7-21(22)27(23)34/h5-14H,4,15H2,1-3H3,(H,31,36,37)
InChIKeyVRAWTMGYKIFLCN-UHFFFAOYSA-N
MW492.53 g/mol
LogP3.77
Rot. Bonds5

About 6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione

6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione (PubChem CID 15957783) has the molecular formula C30H24N2O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is 6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione
PubChem CID15957783
Molecular FormulaC30H24N2O5
Molecular Weight492.53 g/mol
Exact Mass492.17
IUPAC Name6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(Cc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(=O)[nH]c1=O
InChIInChI=1S/C30H24N2O5/c1-4-20-25(26(33)19-12-16(2)11-17(3)13-19)32(30(37)31-29(20)36)15-18-9-10-23-24(14-18)28(35)22-8-6-5-7-21(22)27(23)34/h5-14H,4,15H2,1-3H3,(H,31,36,37)
InChIKeyVRAWTMGYKIFLCN-UHFFFAOYSA-N
XLogP3.77
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione (CID 15957783) is 6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione is CCc1c(C(=O)c2cc(C)cc(C)c2)n(Cc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(=O)[nH]c1=O.
What is the InChIKey of 6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione?
The InChIKey is VRAWTMGYKIFLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O5/c1-4-20-25(26(33)19-12-16(2)11-17(3)13-19)32(30(37)31-29(20)36)15-18-9-10-23-24(14-18)28(35)22-8-6-5-7-21(22)27(23)34/h5-14H,4,15H2,1-3H3,(H,31,36,37).
What are the key properties of 6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione?
6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione has a molecular weight of 492.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 15957783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).