5-(1,1,2,2,3,3,3-heptafluoropropyl)-8-methoxy-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione

C17H12F7N3O3 — CID 71817307

IUPAC5-(1,1,2,2,3,3,3-heptafluoropropyl)-8-methoxy-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCOc1ccc2c(C(F)(F)C(F)(F)C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3nc2c1
InChIInChI=1S/C17H12F7N3O3/c1-26-12-10(13(28)27(2)14(26)29)11(15(18,19)16(20,21)17(22,23)24)8-5-4-7(30-3)6-9(8)25-12/h4-6H,1-3H3
InChIKeyYVYLHDGDZCESBU-UHFFFAOYSA-N
MW439.29 g/mol
LogP3.08
Rot. Bonds3

About 5-(1,1,2,2,3,3,3-heptafluoropropyl)-8-methoxy-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione

5-(1,1,2,2,3,3,3-heptafluoropropyl)-8-methoxy-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 71817307) has the molecular formula C17H12F7N3O3 and a molecular weight of 439.29 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-8-methoxy-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-8-methoxy-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione
PubChem CID71817307
Molecular FormulaC17H12F7N3O3
Molecular Weight439.29 g/mol
Exact Mass439.08
IUPAC Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-8-methoxy-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCOc1ccc2c(C(F)(F)C(F)(F)C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3nc2c1
InChIInChI=1S/C17H12F7N3O3/c1-26-12-10(13(28)27(2)14(26)29)11(15(18,19)16(20,21)17(22,23)24)8-5-4-7(30-3)6-9(8)25-12/h4-6H,1-3H3
InChIKeyYVYLHDGDZCESBU-UHFFFAOYSA-N
XLogP3.08
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione
CID 12689900
2-amino-7-methoxy-3-methylquinazolin-4-one
CID 84778294
2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole
CID 10740892
5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione
CID 57207604
5-(4-methoxyphenyl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 73485040
methyl 7-methoxy-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 822286
3,4,7-trimethoxy-1-methylquinolin-2-one
CID 20676861
8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
CID 947545
5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561652
2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one
CID 117264209
5-(2-methoxyethylsulfanyl)-7-(3-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199606
7-methoxy-N-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinazolin-4-amine
CID 110435775

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-8-methoxy-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-8-methoxy-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione (CID 71817307) is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-8-methoxy-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-8-methoxy-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-8-methoxy-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione is COc1ccc2c(C(F)(F)C(F)(F)C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3nc2c1.
What is the InChIKey of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-8-methoxy-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is YVYLHDGDZCESBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F7N3O3/c1-26-12-10(13(28)27(2)14(26)29)11(15(18,19)16(20,21)17(22,23)24)8-5-4-7(30-3)6-9(8)25-12/h4-6H,1-3H3.
What are the key properties of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-8-methoxy-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione?
5-(1,1,2,2,3,3,3-heptafluoropropyl)-8-methoxy-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 439.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-8-methoxy-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 71817307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).