10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione

C21H19N3O2 — CID 4894058

IUPAC10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCCCn1c(-c2ccccc2)nc2c(c(=O)c3ccccc3n2C)c1=O
InChIInChI=1S/C21H19N3O2/c1-3-13-24-19(14-9-5-4-6-10-14)22-20-17(21(24)26)18(25)15-11-7-8-12-16(15)23(20)2/h4-12H,3,13H2,1-2H3
InChIKeyCEXHEOVBADKNPC-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.33
Rot. Bonds3

About 10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione

10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 4894058) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione
PubChem CID4894058
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCCCn1c(-c2ccccc2)nc2c(c(=O)c3ccccc3n2C)c1=O
InChIInChI=1S/C21H19N3O2/c1-3-13-24-19(14-9-5-4-6-10-14)22-20-17(21(24)26)18(25)15-11-7-8-12-16(15)23(20)2/h4-12H,3,13H2,1-2H3
InChIKeyCEXHEOVBADKNPC-UHFFFAOYSA-N
XLogP3.33
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione (CID 4894058) is 10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione is CCCn1c(-c2ccccc2)nc2c(c(=O)c3ccccc3n2C)c1=O.
What is the InChIKey of 10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is CEXHEOVBADKNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-3-13-24-19(14-9-5-4-6-10-14)22-20-17(21(24)26)18(25)15-11-7-8-12-16(15)23(20)2/h4-12H,3,13H2,1-2H3.
What are the key properties of 10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione?
10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 345.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 4894058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).