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

C29H20F6N6O4 — CID 71817621

IUPAC7-[[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]methyl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESCn1c(=O)c2c(C(F)(F)F)c3cc(Cc4ccc5nc6c(c(C(F)(F)F)c5c4)c(=O)n(C)c(=O)n6C)ccc3nc2n(C)c1=O
InChIInChI=1S/C29H20F6N6O4/c1-38-22-18(24(42)40(3)26(38)44)20(28(30,31)32)14-10-12(5-7-16(14)36-22)9-13-6-8-17-15(11-13)21(29(33,34)35)19-23(37-17)39(2)27(45)41(4)25(19)43/h5-8,10-11H,9H2,1-4H3
InChIKeyBXQVSTUEBKTYGU-UHFFFAOYSA-N
MW630.51 g/mol
LogP3.51
Rot. Bonds2

About 7-[[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]methyl]-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]methyl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 71817621) has the molecular formula C29H20F6N6O4 and a molecular weight of 630.51 g/mol. Its IUPAC name is 7-[[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]methyl]-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]methyl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione
PubChem CID71817621
Molecular FormulaC29H20F6N6O4
Molecular Weight630.51 g/mol
Exact Mass630.15
IUPAC Name7-[[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]methyl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESCn1c(=O)c2c(C(F)(F)F)c3cc(Cc4ccc5nc6c(c(C(F)(F)F)c5c4)c(=O)n(C)c(=O)n6C)ccc3nc2n(C)c1=O
InChIInChI=1S/C29H20F6N6O4/c1-38-22-18(24(42)40(3)26(38)44)20(28(30,31)32)14-10-12(5-7-16(14)36-22)9-13-6-8-17-15(11-13)21(29(33,34)35)19-23(37-17)39(2)27(45)41(4)25(19)43/h5-8,10-11H,9H2,1-4H3
InChIKeyBXQVSTUEBKTYGU-UHFFFAOYSA-N
XLogP3.51
TPSA113.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.51
LogP ≤ 53.51
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]methyl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione with MolForge

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

Launch Full Analysis

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]methyl]-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]methyl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione (CID 71817621) is 7-[[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]methyl]-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]methyl]-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]methyl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione is Cn1c(=O)c2c(C(F)(F)F)c3cc(Cc4ccc5nc6c(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]methyl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is BXQVSTUEBKTYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6N6O4/c1-38-22-18(24(42)40(3)26(38)44)20(28(30,31)32)14-10-12(5-7-16(14)36-22)9-13-6-8-17-15(11-13)21(29(33,34)35)19-23(37-17)39(2)27(45)41(4)25(19)43/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 7-[[1,3-dimethyl-2,4-dioxo-5-(trifluoromethyl)pyrimido[4,5-b]quinolin-7-yl]methyl]-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]methyl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 630.51 g/mol, XLogP of 3.51, 2 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]methyl]-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 71817621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).