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

C16H13ClF3N3O2 — CID 71817779

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
InChIInChI=1S/C16H13ClF3N3O2/c1-22-13-10(14(24)23(2)15(22)25)11(16(18,19)20)9-5-3-4-8(6-7-17)12(9)21-13/h3-5H,6-7H2,1-2H3
InChIKeySSNUGSGQPJNIDY-UHFFFAOYSA-N
MW371.75 g/mol
LogP2.59
Rot. Bonds2

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 71817779) has the molecular formula C16H13ClF3N3O2 and a molecular weight of 371.75 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 CID71817779
Molecular FormulaC16H13ClF3N3O2
Molecular Weight371.75 g/mol
Exact Mass371.06
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
InChIInChI=1S/C16H13ClF3N3O2/c1-22-13-10(14(24)23(2)15(22)25)11(16(18,19)20)9-5-3-4-8(6-7-17)12(9)21-13/h3-5H,6-7H2,1-2H3
InChIKeySSNUGSGQPJNIDY-UHFFFAOYSA-N
XLogP2.59
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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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 71817779) 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.
What is the InChIKey of 9-(2-chloroethyl)-1,3-dimethyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is SSNUGSGQPJNIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2/c1-22-13-10(14(24)23(2)15(22)25)11(16(18,19)20)9-5-3-4-8(6-7-17)12(9)21-13/h3-5H,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 371.75 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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 71817779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).