9-(3-chloropropyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione

C19H15ClF7N3O2 — CID 71817780

IUPAC9-(3-chloropropyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCn1c(=O)c2c(C(F)(F)C(F)(F)C(F)(F)F)c3cccc(CCCCl)c3nc2n(C)c1=O
InChIInChI=1S/C19H15ClF7N3O2/c1-29-14-11(15(31)30(2)16(29)32)12(17(21,22)18(23,24)19(25,26)27)10-7-3-5-9(6-4-8-20)13(10)28-14/h3,5,7H,4,6,8H2,1-2H3
InChIKeyAHUAWAKVLJEYNI-UHFFFAOYSA-N
MW485.79 g/mol
LogP4.25
Rot. Bonds5

About 9-(3-chloropropyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione

9-(3-chloropropyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 71817780) has the molecular formula C19H15ClF7N3O2 and a molecular weight of 485.79 g/mol. Its IUPAC name is 9-(3-chloropropyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name9-(3-chloropropyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione
PubChem CID71817780
Molecular FormulaC19H15ClF7N3O2
Molecular Weight485.79 g/mol
Exact Mass485.07
IUPAC Name9-(3-chloropropyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCn1c(=O)c2c(C(F)(F)C(F)(F)C(F)(F)F)c3cccc(CCCCl)c3nc2n(C)c1=O
InChIInChI=1S/C19H15ClF7N3O2/c1-29-14-11(15(31)30(2)16(29)32)12(17(21,22)18(23,24)19(25,26)27)10-7-3-5-9(6-4-8-20)13(10)28-14/h3,5,7H,4,6,8H2,1-2H3
InChIKeyAHUAWAKVLJEYNI-UHFFFAOYSA-N
XLogP4.25
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.79
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-(3-chloropropyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 9-(3-chloropropyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione (CID 71817780) is 9-(3-chloropropyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 9-(3-chloropropyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 9-(3-chloropropyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione is Cn1c(=O)c2c(C(F)(F)C(F)(F)C(F)(F)F)c3cccc(CCCCl)c3nc2n(C)c1=O.
What is the InChIKey of 9-(3-chloropropyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is AHUAWAKVLJEYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF7N3O2/c1-29-14-11(15(31)30(2)16(29)32)12(17(21,22)18(23,24)19(25,26)27)10-7-3-5-9(6-4-8-20)13(10)28-14/h3,5,7H,4,6,8H2,1-2H3.
What are the key properties of 9-(3-chloropropyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione?
9-(3-chloropropyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 485.79 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloropropyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 71817780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).