1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid

C27H24N2O4 — CID 174733115

IUPAC1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid
SMILESCCC1C(=O)c2c(ccc3c2ccc2ccccc23)C(CC)C1=O.O=C(O)c1cncnc1
InChIInChI=1S/C22H20O2.C5H4N2O2/c1-3-14-18-12-11-17-16-8-6-5-7-13(16)9-10-19(17)20(18)22(24)15(4-2)21(14)23;8-5(9)4-1-6-3-7-2-4/h5-12,14-15H,3-4H2,1-2H3;1-3H,(H,8,9)
InChIKeyKVYOOHQFXVVIOU-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.45
Rot. Bonds3

About 1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid

1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid (PubChem CID 174733115) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid
PubChem CID174733115
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid
SMILESCCC1C(=O)c2c(ccc3c2ccc2ccccc23)C(CC)C1=O.O=C(O)c1cncnc1
InChIInChI=1S/C22H20O2.C5H4N2O2/c1-3-14-18-12-11-17-16-8-6-5-7-13(16)9-10-19(17)20(18)22(24)15(4-2)21(14)23;8-5(9)4-1-6-3-7-2-4/h5-12,14-15H,3-4H2,1-2H3;1-3H,(H,8,9)
InChIKeyKVYOOHQFXVVIOU-UHFFFAOYSA-N
XLogP5.45
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid?
The IUPAC name of 1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid (CID 174733115) is 1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid.
What is the SMILES notation for 1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid?
The canonical SMILES for 1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid is CCC1C(=O)c2c(ccc3c2ccc2ccccc23)C(CC)C1=O.O=C(O)c1cncnc1.
What is the InChIKey of 1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid?
The InChIKey is KVYOOHQFXVVIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2.C5H4N2O2/c1-3-14-18-12-11-17-16-8-6-5-7-13(16)9-10-19(17)20(18)22(24)15(4-2)21(14)23;8-5(9)4-1-6-3-7-2-4/h5-12,14-15H,3-4H2,1-2H3;1-3H,(H,8,9).
What are the key properties of 1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid?
1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid is sourced from PubChem (CID 174733115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).