7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione

C28H18F6N6O4 — CID 71817452

IUPAC7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESCn1c(=O)c2c(C(F)(F)F)c3cc(-c4ccc5nc6c(c(C(F)(F)F)c5c4)c(=O)n(C)c(=O)n6C)ccc3nc2n(C)c1=O
InChIInChI=1S/C28H18F6N6O4/c1-37-21-17(23(41)39(3)25(37)43)19(27(29,30)31)13-9-11(5-7-15(13)35-21)12-6-8-16-14(10-12)20(28(32,33)34)18-22(36-16)38(2)26(44)40(4)24(18)42/h5-10H,1-4H3
InChIKeyCJOASOWBUIOAAO-UHFFFAOYSA-N
MW616.48 g/mol
LogP3.59
Rot. Bonds1

About 7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione

7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 71817452) has the molecular formula C28H18F6N6O4 and a molecular weight of 616.48 g/mol. Its IUPAC name is 7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione
PubChem CID71817452
Molecular FormulaC28H18F6N6O4
Molecular Weight616.48 g/mol
Exact Mass616.13
IUPAC Name7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESCn1c(=O)c2c(C(F)(F)F)c3cc(-c4ccc5nc6c(c(C(F)(F)F)c5c4)c(=O)n(C)c(=O)n6C)ccc3nc2n(C)c1=O
InChIInChI=1S/C28H18F6N6O4/c1-37-21-17(23(41)39(3)25(37)43)19(27(29,30)31)13-9-11(5-7-15(13)35-21)12-6-8-16-14(10-12)20(28(32,33)34)18-22(36-16)38(2)26(44)40(4)24(18)42/h5-10H,1-4H3
InChIKeyCJOASOWBUIOAAO-UHFFFAOYSA-N
XLogP3.59
TPSA113.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione (CID 71817452) is 7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione is Cn1c(=O)c2c(C(F)(F)F)c3cc(-c4ccc5nc6c(c(C(F)(F)F)c5c4)c(=O)n(C)c(=O)n6C)ccc3nc2n(C)c1=O.
What is the InChIKey of 7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is CJOASOWBUIOAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6N6O4/c1-37-21-17(23(41)39(3)25(37)43)19(27(29,30)31)13-9-11(5-7-15(13)35-21)12-6-8-16-14(10-12)20(28(32,33)34)18-22(36-16)38(2)26(44)40(4)24(18)42/h5-10H,1-4H3.
What are the key properties of 7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione?
7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 616.48 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 71817452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).