N-[2-[1-(8-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-N-(2-methylpropyl)acetamide

C21H24ClN5O2 — CID 146222018

IUPACN-[2-[1-(8-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-N-(2-methylpropyl)acetamide
SMILESCC(=O)N(CC(C)C)c1ccnc(NC(C)c2cc3cccc(Cl)c3[nH]c2=O)n1
InChIInChI=1S/C21H24ClN5O2/c1-12(2)11-27(14(4)28)18-8-9-23-21(25-18)24-13(3)16-10-15-6-5-7-17(22)19(15)26-20(16)29/h5-10,12-13H,11H2,1-4H3,(H,26,29)(H,23,24,25)
InChIKeyJLLMLHUKBNKGFN-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.15
Rot. Bonds6

About N-[2-[1-(8-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-N-(2-methylpropyl)acetamide

N-[2-[1-(8-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-N-(2-methylpropyl)acetamide (PubChem CID 146222018) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[2-[1-(8-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[2-[1-(8-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-N-(2-methylpropyl)acetamide
PubChem CID146222018
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC NameN-[2-[1-(8-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-N-(2-methylpropyl)acetamide
SMILESCC(=O)N(CC(C)C)c1ccnc(NC(C)c2cc3cccc(Cl)c3[nH]c2=O)n1
InChIInChI=1S/C21H24ClN5O2/c1-12(2)11-27(14(4)28)18-8-9-23-21(25-18)24-13(3)16-10-15-6-5-7-17(22)19(15)26-20(16)29/h5-10,12-13H,11H2,1-4H3,(H,26,29)(H,23,24,25)
InChIKeyJLLMLHUKBNKGFN-UHFFFAOYSA-N
XLogP4.15
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(8-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[2-[1-(8-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-N-(2-methylpropyl)acetamide (CID 146222018) is N-[2-[1-(8-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[2-[1-(8-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[2-[1-(8-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-N-(2-methylpropyl)acetamide is CC(=O)N(CC(C)C)c1ccnc(NC(C)c2cc3cccc(Cl)c3[nH]c2=O)n1.
What is the InChIKey of N-[2-[1-(8-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is JLLMLHUKBNKGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-12(2)11-27(14(4)28)18-8-9-23-21(25-18)24-13(3)16-10-15-6-5-7-17(22)19(15)26-20(16)29/h5-10,12-13H,11H2,1-4H3,(H,26,29)(H,23,24,25).
What are the key properties of N-[2-[1-(8-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-N-(2-methylpropyl)acetamide?
N-[2-[1-(8-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 413.91 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(8-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 146222018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).