4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one

C29H26ClIN6O2 — CID 159103363

IUPAC4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one
SMILESCc1c(I)ccc2nc[nH]c(=O)c12.Cc1ccc2nc[nH]c(=O)c2c1C.Cc1ccc2ncnc(Cl)c2c1C
InChIInChI=1S/C10H9ClN2.C10H10N2O.C9H7IN2O/c1-6-3-4-8-9(7(6)2)10(11)13-5-12-8;1-6-3-4-8-9(7(6)2)10(13)12-5-11-8;1-5-6(10)2-3-7-8(5)9(13)12-4-11-7/h3-5H,1-2H3;3-5H,1-2H3,(H,11,12,13);2-4H,1H3,(H,11,12,13)
InChIKeyKDOKAHROOBSPNR-UHFFFAOYSA-N
MW652.92 g/mol
LogP6.28
Rot. Bonds

About 4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one

4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one (PubChem CID 159103363) has the molecular formula C29H26ClIN6O2 and a molecular weight of 652.92 g/mol. Its IUPAC name is 4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one
PubChem CID159103363
Molecular FormulaC29H26ClIN6O2
Molecular Weight652.92 g/mol
Exact Mass652.09
IUPAC Name4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one
SMILESCc1c(I)ccc2nc[nH]c(=O)c12.Cc1ccc2nc[nH]c(=O)c2c1C.Cc1ccc2ncnc(Cl)c2c1C
InChIInChI=1S/C10H9ClN2.C10H10N2O.C9H7IN2O/c1-6-3-4-8-9(7(6)2)10(11)13-5-12-8;1-6-3-4-8-9(7(6)2)10(13)12-5-11-8;1-5-6(10)2-3-7-8(5)9(13)12-4-11-7/h3-5H,1-2H3;3-5H,1-2H3,(H,11,12,13);2-4H,1H3,(H,11,12,13)
InChIKeyKDOKAHROOBSPNR-UHFFFAOYSA-N
XLogP6.28
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.92
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

5-chloro-6-methyl-3H-quinazolin-4-one
CID 137274264
5-amino-6-methyl-3H-quinazolin-4-one
CID 135703158
4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137131854
6-methyl-5-(4-methylphenyl)-3H-quinazolin-4-one
CID 162429521
5-bromo-6-chloro-3H-quinazolin-4-one
CID 155434942
5-chloro-8-methyl-3H-quinazolin-4-one
CID 136922473
8-chloro-5-methyl-3H-quinazolin-4-one
CID 136862978
4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one
CID 158793020
2H-pyrido[3,2-f]quinazolin-1-one
CID 135776062
8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137276596
5-chloro-6-nitro-3H-quinazolin-4-one
CID 135813639
6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one
CID 155747904

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one?
The IUPAC name of 4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one (CID 159103363) is 4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one?
The canonical SMILES for 4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one is Cc1c(I)ccc2nc[nH]c(=O)c12.Cc1ccc2nc[nH]c(=O)c2c1C.Cc1ccc2ncnc(Cl)c2c1C.
What is the InChIKey of 4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one?
The InChIKey is KDOKAHROOBSPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2.C10H10N2O.C9H7IN2O/c1-6-3-4-8-9(7(6)2)10(11)13-5-12-8;1-6-3-4-8-9(7(6)2)10(13)12-5-11-8;1-5-6(10)2-3-7-8(5)9(13)12-4-11-7/h3-5H,1-2H3;3-5H,1-2H3,(H,11,12,13);2-4H,1H3,(H,11,12,13).
What are the key properties of 4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one?
4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one has a molecular weight of 652.92 g/mol, XLogP of 6.28, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 159103363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).