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

C18H12ClN3O2 — CID 744080

IUPAC6-chloro-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESCc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(Cl)cccc32)cc1
InChIInChI=1S/C18H12ClN3O2/c1-10-5-7-11(8-6-10)22-15-4-2-3-14(19)12(15)9-13-16(22)20-18(24)21-17(13)23/h2-9H,1H3,(H,21,23,24)
InChIKeyNMSQRSDUTSVSBQ-UHFFFAOYSA-N
MW337.77 g/mol
LogP3.14
Rot. Bonds1

About 6-chloro-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione

6-chloro-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 744080) has the molecular formula C18H12ClN3O2 and a molecular weight of 337.77 g/mol. Its IUPAC name is 6-chloro-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name6-chloro-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
PubChem CID744080
Molecular FormulaC18H12ClN3O2
Molecular Weight337.77 g/mol
Exact Mass337.06
IUPAC Name6-chloro-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESCc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(Cl)cccc32)cc1
InChIInChI=1S/C18H12ClN3O2/c1-10-5-7-11(8-6-10)22-15-4-2-3-14(19)12(15)9-13-16(22)20-18(24)21-17(13)23/h2-9H,1H3,(H,21,23,24)
InChIKeyNMSQRSDUTSVSBQ-UHFFFAOYSA-N
XLogP3.14
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 53.14
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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Related Compounds

6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione
CID 744078
3-butyl-10-(4-chlorophenyl)pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione
CID 1779137
6-chloro-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione
CID 1884446
3-Methyl-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
CID 680846
3-Methyl-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
CID 699609
3-butyl-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione
CID 1890678
6-(6-Chloro-2-fluorophenyl)-4-imino-3-phenyl-1,3,7-trihydro-5,7-diazaquinazoline-2,8-dione
CID 135516262
10-(3-Chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione
CID 1114144
10-(4-Chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione
CID 1114145
10-phenylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dione
CID 951368
8-chloro-10-(3,4-dichlorophenyl)-3-methylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dione
CID 1848713
8-Chloro-10-phenylpyrimido[4,5-b]quinoline-2,4-dione
CID 951230

Frequently Asked Questions

What is the IUPAC name of 6-chloro-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 6-chloro-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione (CID 744080) is 6-chloro-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 6-chloro-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 6-chloro-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione is Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(Cl)cccc32)cc1.
What is the InChIKey of 6-chloro-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is NMSQRSDUTSVSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2/c1-10-5-7-11(8-6-10)22-15-4-2-3-14(19)12(15)9-13-16(22)20-18(24)21-17(13)23/h2-9H,1H3,(H,21,23,24).
What are the key properties of 6-chloro-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
6-chloro-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 337.77 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-10-(4-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 744080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).