3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile

C22H23ClN4O3 — CID 59393485

IUPAC3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)Cc3cc(OCCOC)nc(Cl)n3)cc2[nH]c1=O
InChIInChI=1S/C22H23ClN4O3/c1-4-14-9-15-5-6-16(10-18(15)26-20(14)28)22(2,13-24)12-17-11-19(27-21(23)25-17)30-8-7-29-3/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,26,28)
InChIKeyYYWNTJXHNFWFPR-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.58
Rot. Bonds8

About 3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile

3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile (PubChem CID 59393485) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
PubChem CID59393485
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)Cc3cc(OCCOC)nc(Cl)n3)cc2[nH]c1=O
InChIInChI=1S/C22H23ClN4O3/c1-4-14-9-15-5-6-16(10-18(15)26-20(14)28)22(2,13-24)12-17-11-19(27-21(23)25-17)30-8-7-29-3/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,26,28)
InChIKeyYYWNTJXHNFWFPR-UHFFFAOYSA-N
XLogP3.58
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
The IUPAC name of 3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile (CID 59393485) is 3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile is CCc1cc2ccc(C(C)(C#N)Cc3cc(OCCOC)nc(Cl)n3)cc2[nH]c1=O.
What is the InChIKey of 3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
The InChIKey is YYWNTJXHNFWFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-4-14-9-15-5-6-16(10-18(15)26-20(14)28)22(2,13-24)12-17-11-19(27-21(23)25-17)30-8-7-29-3/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,26,28).
What are the key properties of 3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile has a molecular weight of 426.90 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile is sourced from PubChem (CID 59393485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).