10-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione

C18H13N3O2 — CID 930888

IUPAC10-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESCc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccccc32)c1
InChIInChI=1S/C18H13N3O2/c1-11-5-4-7-13(9-11)21-15-8-3-2-6-12(15)10-14-16(21)19-18(23)20-17(14)22/h2-10H,1H3,(H,20,22,23)
InChIKeyMPCFHHRLITZGNC-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.49
Rot. Bonds1

About 10-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione

10-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 930888) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 10-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name10-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
PubChem CID930888
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name10-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESCc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccccc32)c1
InChIInChI=1S/C18H13N3O2/c1-11-5-4-7-13(9-11)21-15-8-3-2-6-12(15)10-14-16(21)19-18(23)20-17(14)22/h2-10H,1H3,(H,20,22,23)
InChIKeyMPCFHHRLITZGNC-UHFFFAOYSA-N
XLogP2.49
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 10-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione (CID 930888) is 10-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 10-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 10-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione is Cc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccccc32)c1.
What is the InChIKey of 10-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is MPCFHHRLITZGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-11-5-4-7-13(9-11)21-15-8-3-2-6-12(15)10-14-16(21)19-18(23)20-17(14)22/h2-10H,1H3,(H,20,22,23).
What are the key properties of 10-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
10-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 303.32 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 930888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).