6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione

C30H26N2O5 — CID 15957782

IUPAC6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C30H26N2O5/c1-16(2)25-28(35)31-30(36)32(29(25)37-20-12-17(3)11-18(4)13-20)15-19-9-10-23-24(14-19)27(34)22-8-6-5-7-21(22)26(23)33/h5-14,16H,15H2,1-4H3,(H,31,35,36)
InChIKeyZISIMRVSYXEKRS-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.89
Rot. Bonds5

About 6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione

6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 15957782) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is 6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID15957782
Molecular FormulaC30H26N2O5
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC Name6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C30H26N2O5/c1-16(2)25-28(35)31-30(36)32(29(25)37-20-12-17(3)11-18(4)13-20)15-19-9-10-23-24(14-19)27(34)22-8-6-5-7-21(22)26(23)33/h5-14,16H,15H2,1-4H3,(H,31,35,36)
InChIKeyZISIMRVSYXEKRS-UHFFFAOYSA-N
XLogP4.89
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.89
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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Related Compounds

6-(3,5-dimethylphenoxy)-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 15957712
6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 15957784
1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
CID 15957776
6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione
CID 15957788
6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione
CID 22256580
1-(cyclobutylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
CID 15957703
6-(3,5-dimethylphenoxy)-1-(2-methoxyethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 23284612
6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione
CID 15957783
6-(3,5-dimethylbenzoyl)-1-(naphthalen-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 15957772
3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde
CID 59184750
N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide
CID 88583195
3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile
CID 149167658

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione (CID 15957782) is 6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione is Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is ZISIMRVSYXEKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5/c1-16(2)25-28(35)31-30(36)32(29(25)37-20-12-17(3)11-18(4)13-20)15-19-9-10-23-24(14-19)27(34)22-8-6-5-7-21(22)26(23)33/h5-14,16H,15H2,1-4H3,(H,31,35,36).
What are the key properties of 6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione?
6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 494.55 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 15957782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).