2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide

C17H20ClN3O — CID 22498038

IUPAC2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide
SMILESC=C(C1N=CC=CN1C)N(C(=O)CCl)c1c(C)cccc1C
InChIInChI=1S/C17H20ClN3O/c1-12-7-5-8-13(2)16(12)21(15(22)11-18)14(3)17-19-9-6-10-20(17)4/h5-10,17H,3,11H2,1-2,4H3
InChIKeyTXGLTIPTBHMKCJ-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.24
Rot. Bonds4

About 2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide

2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide (PubChem CID 22498038) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide
PubChem CID22498038
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide
SMILESC=C(C1N=CC=CN1C)N(C(=O)CCl)c1c(C)cccc1C
InChIInChI=1S/C17H20ClN3O/c1-12-7-5-8-13(2)16(12)21(15(22)11-18)14(3)17-19-9-6-10-20(17)4/h5-10,17H,3,11H2,1-2,4H3
InChIKeyTXGLTIPTBHMKCJ-UHFFFAOYSA-N
XLogP3.24
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide?
The IUPAC name of 2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide (CID 22498038) is 2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide.
What is the SMILES notation for 2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide?
The canonical SMILES for 2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide is C=C(C1N=CC=CN1C)N(C(=O)CCl)c1c(C)cccc1C.
What is the InChIKey of 2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide?
The InChIKey is TXGLTIPTBHMKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-12-7-5-8-13(2)16(12)21(15(22)11-18)14(3)17-19-9-6-10-20(17)4/h5-10,17H,3,11H2,1-2,4H3.
What are the key properties of 2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide?
2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide has a molecular weight of 317.82 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide is sourced from PubChem (CID 22498038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).