2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione

C24H22IN3O2 — CID 139480524

IUPAC2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(I)cc3)c(C3CCCCC3)nc21
InChIInChI=1S/C24H22IN3O2/c1-27-19-10-6-5-9-18(19)21(29)20-23(27)26-22(15-7-3-2-4-8-15)28(24(20)30)17-13-11-16(25)12-14-17/h5-6,9-15H,2-4,7-8H2,1H3
InChIKeyBJWOIIHVXDBSGO-UHFFFAOYSA-N
MW511.36 g/mol
LogP4.89
Rot. Bonds2

About 2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione

2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 139480524) has the molecular formula C24H22IN3O2 and a molecular weight of 511.36 g/mol. Its IUPAC name is 2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione
PubChem CID139480524
Molecular FormulaC24H22IN3O2
Molecular Weight511.36 g/mol
Exact Mass511.08
IUPAC Name2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(I)cc3)c(C3CCCCC3)nc21
InChIInChI=1S/C24H22IN3O2/c1-27-19-10-6-5-9-18(19)21(29)20-23(27)26-22(15-7-3-2-4-8-15)28(24(20)30)17-13-11-16(25)12-14-17/h5-6,9-15H,2-4,7-8H2,1H3
InChIKeyBJWOIIHVXDBSGO-UHFFFAOYSA-N
XLogP4.89
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.36
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-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 2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione (CID 139480524) is 2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione is Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(I)cc3)c(C3CCCCC3)nc21.
What is the InChIKey of 2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is BJWOIIHVXDBSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22IN3O2/c1-27-19-10-6-5-9-18(19)21(29)20-23(27)26-22(15-7-3-2-4-8-15)28(24(20)30)17-13-11-16(25)12-14-17/h5-6,9-15H,2-4,7-8H2,1H3.
What are the key properties of 2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 511.36 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 139480524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).