9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione

C64H52Cl4F12N12O8 — CID 139191172

IUPAC9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESCn1c(=O)c2c(C(F)(F)F)c3cccc(CCCl)c3nc2n(C)c1=O.Cn1c(=O)c2c(C(F)(F)F)c3cccc(CCCl)c3nc2n(C)c1=O.Cn1c(=O)c2c(C(F)(F)F)c3cccc(CCCl)c3nc2n(C)c1=O.Cn1c(=O)c2c(C(F)(F)F)c3cccc(CCCl)c3nc2n(C)c1=O
InChIInChI=1S/4C16H13ClF3N3O2/c4*1-22-13-10(14(24)23(2)15(22)25)11(16(18,19)20)9-5-3-4-8(6-7-17)12(9)21-13/h4*3-5H,6-7H2,1-2H3
InChIKeyKWNVMJYVUNUJIC-UHFFFAOYSA-N
MW1486.98 g/mol
LogP10.34
Rot. Bonds8

About 9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione

9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 139191172) has the molecular formula C64H52Cl4F12N12O8 and a molecular weight of 1486.98 g/mol. Its IUPAC name is 9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione
PubChem CID139191172
Molecular FormulaC64H52Cl4F12N12O8
Molecular Weight1486.98 g/mol
Exact Mass1484.26
IUPAC Name9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESCn1c(=O)c2c(C(F)(F)F)c3cccc(CCCl)c3nc2n(C)c1=O.Cn1c(=O)c2c(C(F)(F)F)c3cccc(CCCl)c3nc2n(C)c1=O.Cn1c(=O)c2c(C(F)(F)F)c3cccc(CCCl)c3nc2n(C)c1=O.Cn1c(=O)c2c(C(F)(F)F)c3cccc(CCCl)c3nc2n(C)c1=O
InChIInChI=1S/4C16H13ClF3N3O2/c4*1-22-13-10(14(24)23(2)15(22)25)11(16(18,19)20)9-5-3-4-8(6-7-17)12(9)21-13/h4*3-5H,6-7H2,1-2H3
InChIKeyKWNVMJYVUNUJIC-UHFFFAOYSA-N
XLogP10.34
TPSA227.56 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001486.98
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

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
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
1,3-Dimethyl-5-(trifluoromethyl)-9-(2-chloroethyl)-1,2,3,4-tetrahydropyrimido[4,5-b]quinoline-2,4-dione
CID 71817779
2-[7-Amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-7-chloro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
CID 157100279
CID 168329235
CID 168329235
1,3-Dimethyl-5-(heptafluoropropyl)-9-(3-chloropropyl)-1,2,3,4-tetrahydropyrimido[4,5-b]quinoline-2,4-dione
CID 71817780

Frequently Asked Questions

What is the IUPAC name of 9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione (CID 139191172) is 9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione is Cn1c(=O)c2c(C(F)(F)F)c3cccc(CCCl)c3nc2n(C)c1=O.Cn1c(=O)c2c(C(F)(F)F)c3cccc(CCCl)c3nc2n(C)c1=O.Cn1c(=O)c2c(C(F)(F)F)c3cccc(CCCl)c3nc2n(C)c1=O.Cn1c(=O)c2c(C(F)(F)F)c3cccc(CCCl)c3nc2n(C)c1=O.
What is the InChIKey of 9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is KWNVMJYVUNUJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H13ClF3N3O2/c4*1-22-13-10(14(24)23(2)15(22)25)11(16(18,19)20)9-5-3-4-8(6-7-17)12(9)21-13/h4*3-5H,6-7H2,1-2H3.
What are the key properties of 9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione?
9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 1486.98 g/mol, XLogP of 10.34, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 139191172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).