2-chloro-N-(4,6-dimethoxypyrimidin-5-yl)-N-[1-(ethoxyamino)prop-1-en-2-yl]acetamide

C13H19ClN4O4 — CID 57284902

IUPAC2-chloro-N-(4,6-dimethoxypyrimidin-5-yl)-N-[1-(ethoxyamino)prop-1-en-2-yl]acetamide
SMILESCCONC=C(C)N(C(=O)CCl)c1c(OC)ncnc1OC
InChIInChI=1S/C13H19ClN4O4/c1-5-22-17-7-9(2)18(10(19)6-14)11-12(20-3)15-8-16-13(11)21-4/h7-8,17H,5-6H2,1-4H3
InChIKeyJQJPGKZSBTXOTE-UHFFFAOYSA-N
MW330.77 g/mol
LogP1.47
Rot. Bonds8

About 2-chloro-N-(4,6-dimethoxypyrimidin-5-yl)-N-[1-(ethoxyamino)prop-1-en-2-yl]acetamide

2-chloro-N-(4,6-dimethoxypyrimidin-5-yl)-N-[1-(ethoxyamino)prop-1-en-2-yl]acetamide (PubChem CID 57284902) has the molecular formula C13H19ClN4O4 and a molecular weight of 330.77 g/mol. Its IUPAC name is 2-chloro-N-(4,6-dimethoxypyrimidin-5-yl)-N-[1-(ethoxyamino)prop-1-en-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-(4,6-dimethoxypyrimidin-5-yl)-N-[1-(ethoxyamino)prop-1-en-2-yl]acetamide
PubChem CID57284902
Molecular FormulaC13H19ClN4O4
Molecular Weight330.77 g/mol
Exact Mass330.11
IUPAC Name2-chloro-N-(4,6-dimethoxypyrimidin-5-yl)-N-[1-(ethoxyamino)prop-1-en-2-yl]acetamide
SMILESCCONC=C(C)N(C(=O)CCl)c1c(OC)ncnc1OC
InChIInChI=1S/C13H19ClN4O4/c1-5-22-17-7-9(2)18(10(19)6-14)11-12(20-3)15-8-16-13(11)21-4/h7-8,17H,5-6H2,1-4H3
InChIKeyJQJPGKZSBTXOTE-UHFFFAOYSA-N
XLogP1.47
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,6-dimethoxypyrimidin-5-yl)-N-[1-(ethoxyamino)prop-1-en-2-yl]acetamide?
The IUPAC name of 2-chloro-N-(4,6-dimethoxypyrimidin-5-yl)-N-[1-(ethoxyamino)prop-1-en-2-yl]acetamide (CID 57284902) is 2-chloro-N-(4,6-dimethoxypyrimidin-5-yl)-N-[1-(ethoxyamino)prop-1-en-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-(4,6-dimethoxypyrimidin-5-yl)-N-[1-(ethoxyamino)prop-1-en-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-(4,6-dimethoxypyrimidin-5-yl)-N-[1-(ethoxyamino)prop-1-en-2-yl]acetamide is CCONC=C(C)N(C(=O)CCl)c1c(OC)ncnc1OC.
What is the InChIKey of 2-chloro-N-(4,6-dimethoxypyrimidin-5-yl)-N-[1-(ethoxyamino)prop-1-en-2-yl]acetamide?
The InChIKey is JQJPGKZSBTXOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O4/c1-5-22-17-7-9(2)18(10(19)6-14)11-12(20-3)15-8-16-13(11)21-4/h7-8,17H,5-6H2,1-4H3.
What are the key properties of 2-chloro-N-(4,6-dimethoxypyrimidin-5-yl)-N-[1-(ethoxyamino)prop-1-en-2-yl]acetamide?
2-chloro-N-(4,6-dimethoxypyrimidin-5-yl)-N-[1-(ethoxyamino)prop-1-en-2-yl]acetamide has a molecular weight of 330.77 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,6-dimethoxypyrimidin-5-yl)-N-[1-(ethoxyamino)prop-1-en-2-yl]acetamide is sourced from PubChem (CID 57284902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).