4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid

C17H16ClN3O4 — CID 174908478

IUPAC4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCOc1cc(-c2cc(Cl)ncn2)ccc1C#N
InChIInChI=1S/C13H10ClN3O.C4H6O3/c1-2-18-12-5-9(3-4-10(12)7-15)11-6-13(14)17-8-16-11;1-3(5)2-4(6)7/h3-6,8H,2H2,1H3;2H2,1H3,(H,6,7)
InChIKeyGVJPYOLWSUWUEY-UHFFFAOYSA-N
MW361.79 g/mol
LogP3.12
Rot. Bonds5

About 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid

4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid (PubChem CID 174908478) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid.

Molecular Properties

Compound Name4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid
PubChem CID174908478
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Name4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCOc1cc(-c2cc(Cl)ncn2)ccc1C#N
InChIInChI=1S/C13H10ClN3O.C4H6O3/c1-2-18-12-5-9(3-4-10(12)7-15)11-6-13(14)17-8-16-11;1-3(5)2-4(6)7/h3-6,8H,2H2,1H3;2H2,1H3,(H,6,7)
InChIKeyGVJPYOLWSUWUEY-UHFFFAOYSA-N
XLogP3.12
TPSA113.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid
CID 174406385
2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174405207
ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate
CID 135333692
4-chloro-6-(3-chloro-4-ethoxyphenyl)pyrimidine
CID 24902174
[1-[4-(6-chloropyrimidin-4-yl)-2-cyanophenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 150180447
(3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid
CID 174552088
5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174415543
ethyl 4-(6-chloropyrimidin-4-yl)benzoate
CID 24902046
4-chloro-2-ethoxybenzonitrile
CID 22721189
6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid
CID 95482943
3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile
CID 121356395
2-(3-chlorophenyl)-5-ethoxypyridine-4-carbonitrile
CID 132588920

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid?
The IUPAC name of 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid (CID 174908478) is 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid.
What is the SMILES notation for 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid?
The canonical SMILES for 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid is CC(=O)CC(=O)O.CCOc1cc(-c2cc(Cl)ncn2)ccc1C#N.
What is the InChIKey of 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid?
The InChIKey is GVJPYOLWSUWUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O.C4H6O3/c1-2-18-12-5-9(3-4-10(12)7-15)11-6-13(14)17-8-16-11;1-3(5)2-4(6)7/h3-6,8H,2H2,1H3;2H2,1H3,(H,6,7).
What are the key properties of 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid?
4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid has a molecular weight of 361.79 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid is sourced from PubChem (CID 174908478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).