2,8-dichloro-9-methylpyrimido[4,5-b]quinoline

C12H7Cl2N3 — CID 84639415

IUPAC2,8-dichloro-9-methylpyrimido[4,5-b]quinoline
SMILESCc1c(Cl)ccc2cc3cnc(Cl)nc3nc12
InChIInChI=1S/C12H7Cl2N3/c1-6-9(13)3-2-7-4-8-5-15-12(14)17-11(8)16-10(6)7/h2-5H,1H3
InChIKeyAVHJGRJWMGNKIE-UHFFFAOYSA-N
MW264.12 g/mol
LogP3.79
Rot. Bonds

About 2,8-dichloro-9-methylpyrimido[4,5-b]quinoline

2,8-dichloro-9-methylpyrimido[4,5-b]quinoline (PubChem CID 84639415) has the molecular formula C12H7Cl2N3 and a molecular weight of 264.12 g/mol. Its IUPAC name is 2,8-dichloro-9-methylpyrimido[4,5-b]quinoline.

Molecular Properties

Compound Name2,8-dichloro-9-methylpyrimido[4,5-b]quinoline
PubChem CID84639415
Molecular FormulaC12H7Cl2N3
Molecular Weight264.12 g/mol
Exact Mass263.00
IUPAC Name2,8-dichloro-9-methylpyrimido[4,5-b]quinoline
SMILESCc1c(Cl)ccc2cc3cnc(Cl)nc3nc12
InChIInChI=1S/C12H7Cl2N3/c1-6-9(13)3-2-7-4-8-5-15-12(14)17-11(8)16-10(6)7/h2-5H,1H3
InChIKeyAVHJGRJWMGNKIE-UHFFFAOYSA-N
XLogP3.79
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-bromo-2-chloropyrimido[4,5-b]quinoline
CID 84644107
2,7-dichloro-8-methylquinoline
CID 53217380
1-(8,9-dimethylpyrimido[4,5-b]quinolin-2-yl)-N-methylmethanamine
CID 84634646
2-(8,9-dimethylpyrimido[4,5-b]quinolin-2-yl)ethanamine
CID 84634645
2-chloropyrido[2,3-d]pyrimidin-7-amine
CID 84718433
2-(7-chloro-3,8-dimethylquinolin-2-yl)-N-methylethanamine
CID 82244741
2-chloro-8-methylquinazoline
CID 53416811
2-chloro-N-(3-chloro-2-methylphenyl)-5-methylpyrimidin-4-amine
CID 79075964
7-chloro-2-(diethylamino)-8-methylquinoline-3-carbaldehyde
CID 20983137
(7-chloro-8-methyl-3-phenylquinolin-2-yl)hydrazine;hydrochloride
CID 43866153
diethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate
CID 17040030
7-chloro-2,4,8-trimethylquinoline;ethane
CID 170974379

Frequently Asked Questions

What is the IUPAC name of 2,8-dichloro-9-methylpyrimido[4,5-b]quinoline?
The IUPAC name of 2,8-dichloro-9-methylpyrimido[4,5-b]quinoline (CID 84639415) is 2,8-dichloro-9-methylpyrimido[4,5-b]quinoline.
What is the SMILES notation for 2,8-dichloro-9-methylpyrimido[4,5-b]quinoline?
The canonical SMILES for 2,8-dichloro-9-methylpyrimido[4,5-b]quinoline is Cc1c(Cl)ccc2cc3cnc(Cl)nc3nc12.
What is the InChIKey of 2,8-dichloro-9-methylpyrimido[4,5-b]quinoline?
The InChIKey is AVHJGRJWMGNKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3/c1-6-9(13)3-2-7-4-8-5-15-12(14)17-11(8)16-10(6)7/h2-5H,1H3.
What are the key properties of 2,8-dichloro-9-methylpyrimido[4,5-b]quinoline?
2,8-dichloro-9-methylpyrimido[4,5-b]quinoline has a molecular weight of 264.12 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dichloro-9-methylpyrimido[4,5-b]quinoline is sourced from PubChem (CID 84639415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).