1-[8-(6-chloropyrimidin-4-yl)oxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one

C24H21ClN4O2 — CID 44537356

IUPAC1-[8-(6-chloropyrimidin-4-yl)oxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(Oc3cc(Cl)ncn3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C24H21ClN4O2/c1-3-7-19(30)17-13-26-24-16(23(17)29-18-10-5-4-8-15(18)2)9-6-11-20(24)31-22-12-21(25)27-14-28-22/h4-6,8-14H,3,7H2,1-2H3,(H,26,29)
InChIKeyBOWLXZPZVGYASM-UHFFFAOYSA-N
MW432.91 g/mol
LogP6.51
Rot. Bonds7

About 1-[8-(6-chloropyrimidin-4-yl)oxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one

1-[8-(6-chloropyrimidin-4-yl)oxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one (PubChem CID 44537356) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is 1-[8-(6-chloropyrimidin-4-yl)oxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[8-(6-chloropyrimidin-4-yl)oxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one
PubChem CID44537356
Molecular FormulaC24H21ClN4O2
Molecular Weight432.91 g/mol
Exact Mass432.14
IUPAC Name1-[8-(6-chloropyrimidin-4-yl)oxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(Oc3cc(Cl)ncn3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C24H21ClN4O2/c1-3-7-19(30)17-13-26-24-16(23(17)29-18-10-5-4-8-15(18)2)9-6-11-20(24)31-22-12-21(25)27-14-28-22/h4-6,8-14H,3,7H2,1-2H3,(H,26,29)
InChIKeyBOWLXZPZVGYASM-UHFFFAOYSA-N
XLogP6.51
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(6-chloropyrimidin-4-yl)oxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[8-(6-chloropyrimidin-4-yl)oxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one (CID 44537356) is 1-[8-(6-chloropyrimidin-4-yl)oxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[8-(6-chloropyrimidin-4-yl)oxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[8-(6-chloropyrimidin-4-yl)oxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(Oc3cc(Cl)ncn3)cccc2c1Nc1ccccc1C.
What is the InChIKey of 1-[8-(6-chloropyrimidin-4-yl)oxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is BOWLXZPZVGYASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c1-3-7-19(30)17-13-26-24-16(23(17)29-18-10-5-4-8-15(18)2)9-6-11-20(24)31-22-12-21(25)27-14-28-22/h4-6,8-14H,3,7H2,1-2H3,(H,26,29).
What are the key properties of 1-[8-(6-chloropyrimidin-4-yl)oxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
1-[8-(6-chloropyrimidin-4-yl)oxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one has a molecular weight of 432.91 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(6-chloropyrimidin-4-yl)oxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 44537356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).