1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione

C30H28N2O3 — CID 15957776

IUPAC1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C30H28N2O3/c1-18(2)27-28(33)31-30(34)32(29(27)35-23-14-19(3)13-20(4)15-23)17-26-24-11-7-5-9-21(24)16-22-10-6-8-12-25(22)26/h5-16,18H,17H2,1-4H3,(H,31,33,34)
InChIKeyBTAZIKSKCDVQOB-UHFFFAOYSA-N
MW464.57 g/mol
LogP6.42
Rot. Bonds5

About 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione

1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 15957776) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID15957776
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Name1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C30H28N2O3/c1-18(2)27-28(33)31-30(34)32(29(27)35-23-14-19(3)13-20(4)15-23)17-26-24-11-7-5-9-21(24)16-22-10-6-8-12-25(22)26/h5-16,18H,17H2,1-4H3,(H,31,33,34)
InChIKeyBTAZIKSKCDVQOB-UHFFFAOYSA-N
XLogP6.42
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione (CID 15957776) is 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione is Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2c3ccccc3cc3ccccc23)c1.
What is the InChIKey of 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is BTAZIKSKCDVQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-18(2)27-28(33)31-30(34)32(29(27)35-23-14-19(3)13-20(4)15-23)17-26-24-11-7-5-9-21(24)16-22-10-6-8-12-25(22)26/h5-16,18H,17H2,1-4H3,(H,31,33,34).
What are the key properties of 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione?
1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 464.57 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 15957776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).