3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide

C11H15ClN4O2 — CID 87563176

IUPAC3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide
SMILESCCO/C=C/c1cnc(Cl)nc1NCCC(N)=O
InChIInChI=1S/C11H15ClN4O2/c1-2-18-6-4-8-7-15-11(12)16-10(8)14-5-3-9(13)17/h4,6-7H,2-3,5H2,1H3,(H2,13,17)(H,14,15,16)/b6-4+
InChIKeyILFUJBNORLSWAJ-GQCTYLIASA-N
MW270.72 g/mol
LogP1.42
Rot. Bonds7

About 3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide

3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide (PubChem CID 87563176) has the molecular formula C11H15ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound Name3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide
PubChem CID87563176
Molecular FormulaC11H15ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC Name3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide
SMILESCCO/C=C/c1cnc(Cl)nc1NCCC(N)=O
InChIInChI=1S/C11H15ClN4O2/c1-2-18-6-4-8-7-15-11(12)16-10(8)14-5-3-9(13)17/h4,6-7H,2-3,5H2,1H3,(H2,13,17)(H,14,15,16)/b6-4+
InChIKeyILFUJBNORLSWAJ-GQCTYLIASA-N
XLogP1.42
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-5-(2-ethoxyvinyl)pyrimidin-4-amine
CID 11287109
5-Ethenyl-2-(isobutyramido)pyrimidine
CID 14988418
2-Chloro-5-(2-ethoxy-vinyl)-pyrimidin-4-ylamine
CID 57348973
[2-Chloro-5-((Z)-2-ethoxy-vinyl)-pyrimidin-4-yl]-(1-ethylpropyl)-amine
CID 58015730
2-chloro-5-[(E)-2-methoxyethenyl]pyrimidin-4-amine
CID 59681744
N-[(4-amino-2-prop-2-enylpyrimidin-5-yl)methyl]acetamide
CID 70422700
N-[3-[[5-[(E)-2-ethoxyethenyl]-2-methylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 70853785
2-Chloro-5-(2-methoxyethenyl)pyrimidin-4-amine
CID 72357039
3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-methylpropanamide
CID 80818610
N-tert-Butyl-2-chloro-5-[(E)-2-ethoxyvinyl]pyrimidin-4-amine
CID 86672092
[2-Chloro-5-((E)-2-ethoxy-vinyl)-pyrimidin-4-yl]-(2-methoxy-1,1-dimethyl-ethyl)-amine
CID 86672125
2-chloro-5-[(Z)-2-ethoxyethenyl]pyrimidine
CID 86691332

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide?
The IUPAC name of 3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide (CID 87563176) is 3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide.
What is the SMILES notation for 3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide?
The canonical SMILES for 3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide is CCO/C=C/c1cnc(Cl)nc1NCCC(N)=O.
What is the InChIKey of 3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide?
The InChIKey is ILFUJBNORLSWAJ-GQCTYLIASA-N. The full InChI is InChI=1S/C11H15ClN4O2/c1-2-18-6-4-8-7-15-11(12)16-10(8)14-5-3-9(13)17/h4,6-7H,2-3,5H2,1H3,(H2,13,17)(H,14,15,16)/b6-4+.
What are the key properties of 3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide?
3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide has a molecular weight of 270.72 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 87563176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).