2-[6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-ylquinolin-3-yl]propan-2-ol

C19H18Cl2FN3O — CID 170319265

IUPAC2-[6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-ylquinolin-3-yl]propan-2-ol
SMILESCC(C)c1c(C(C)(C)O)cnc2c(F)cc(-c3nc(Cl)ncc3Cl)cc12
InChIInChI=1S/C19H18Cl2FN3O/c1-9(2)15-11-5-10(16-13(20)8-24-18(21)25-16)6-14(22)17(11)23-7-12(15)19(3,4)26/h5-9,26H,1-4H3
InChIKeyKIKLVQCDRAYAMG-UHFFFAOYSA-N
MW394.28 g/mol
LogP5.49
Rot. Bonds3

About 2-[6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-ylquinolin-3-yl]propan-2-ol

2-[6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-ylquinolin-3-yl]propan-2-ol (PubChem CID 170319265) has the molecular formula C19H18Cl2FN3O and a molecular weight of 394.28 g/mol. Its IUPAC name is 2-[6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-ylquinolin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-ylquinolin-3-yl]propan-2-ol
PubChem CID170319265
Molecular FormulaC19H18Cl2FN3O
Molecular Weight394.28 g/mol
Exact Mass393.08
IUPAC Name2-[6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-ylquinolin-3-yl]propan-2-ol
SMILESCC(C)c1c(C(C)(C)O)cnc2c(F)cc(-c3nc(Cl)ncc3Cl)cc12
InChIInChI=1S/C19H18Cl2FN3O/c1-9(2)15-11-5-10(16-13(20)8-24-18(21)25-16)6-14(22)17(11)23-7-12(15)19(3,4)26/h5-9,26H,1-4H3
InChIKeyKIKLVQCDRAYAMG-UHFFFAOYSA-N
XLogP5.49
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.28
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-ylquinolin-3-yl]propan-2-ol?
The IUPAC name of 2-[6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-ylquinolin-3-yl]propan-2-ol (CID 170319265) is 2-[6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-ylquinolin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-ylquinolin-3-yl]propan-2-ol?
The canonical SMILES for 2-[6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-ylquinolin-3-yl]propan-2-ol is CC(C)c1c(C(C)(C)O)cnc2c(F)cc(-c3nc(Cl)ncc3Cl)cc12.
What is the InChIKey of 2-[6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-ylquinolin-3-yl]propan-2-ol?
The InChIKey is KIKLVQCDRAYAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FN3O/c1-9(2)15-11-5-10(16-13(20)8-24-18(21)25-16)6-14(22)17(11)23-7-12(15)19(3,4)26/h5-9,26H,1-4H3.
What are the key properties of 2-[6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-ylquinolin-3-yl]propan-2-ol?
2-[6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-ylquinolin-3-yl]propan-2-ol has a molecular weight of 394.28 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-ylquinolin-3-yl]propan-2-ol is sourced from PubChem (CID 170319265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).