2-(pyrimidin-2-ylamino)ethyl 3-(2-chlorophenyl)but-2-enoate

C16H16ClN3O2 — CID 72688313

IUPAC2-(pyrimidin-2-ylamino)ethyl 3-(2-chlorophenyl)but-2-enoate
SMILESCC(=CC(=O)OCCNc1ncccn1)c1ccccc1Cl
InChIInChI=1S/C16H16ClN3O2/c1-12(13-5-2-3-6-14(13)17)11-15(21)22-10-9-20-16-18-7-4-8-19-16/h2-8,11H,9-10H2,1H3,(H,18,19,20)
InChIKeySXDFNVARKXCGPK-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.19
Rot. Bonds6

About 2-(pyrimidin-2-ylamino)ethyl 3-(2-chlorophenyl)but-2-enoate

2-(pyrimidin-2-ylamino)ethyl 3-(2-chlorophenyl)but-2-enoate (PubChem CID 72688313) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-(pyrimidin-2-ylamino)ethyl 3-(2-chlorophenyl)but-2-enoate.

Molecular Properties

Compound Name2-(pyrimidin-2-ylamino)ethyl 3-(2-chlorophenyl)but-2-enoate
PubChem CID72688313
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name2-(pyrimidin-2-ylamino)ethyl 3-(2-chlorophenyl)but-2-enoate
SMILESCC(=CC(=O)OCCNc1ncccn1)c1ccccc1Cl
InChIInChI=1S/C16H16ClN3O2/c1-12(13-5-2-3-6-14(13)17)11-15(21)22-10-9-20-16-18-7-4-8-19-16/h2-8,11H,9-10H2,1H3,(H,18,19,20)
InChIKeySXDFNVARKXCGPK-UHFFFAOYSA-N
XLogP3.19
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-2-ylamino)ethyl 3-(2-chlorophenyl)but-2-enoate?
The IUPAC name of 2-(pyrimidin-2-ylamino)ethyl 3-(2-chlorophenyl)but-2-enoate (CID 72688313) is 2-(pyrimidin-2-ylamino)ethyl 3-(2-chlorophenyl)but-2-enoate.
What is the SMILES notation for 2-(pyrimidin-2-ylamino)ethyl 3-(2-chlorophenyl)but-2-enoate?
The canonical SMILES for 2-(pyrimidin-2-ylamino)ethyl 3-(2-chlorophenyl)but-2-enoate is CC(=CC(=O)OCCNc1ncccn1)c1ccccc1Cl.
What is the InChIKey of 2-(pyrimidin-2-ylamino)ethyl 3-(2-chlorophenyl)but-2-enoate?
The InChIKey is SXDFNVARKXCGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-12(13-5-2-3-6-14(13)17)11-15(21)22-10-9-20-16-18-7-4-8-19-16/h2-8,11H,9-10H2,1H3,(H,18,19,20).
What are the key properties of 2-(pyrimidin-2-ylamino)ethyl 3-(2-chlorophenyl)but-2-enoate?
2-(pyrimidin-2-ylamino)ethyl 3-(2-chlorophenyl)but-2-enoate has a molecular weight of 317.78 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-2-ylamino)ethyl 3-(2-chlorophenyl)but-2-enoate is sourced from PubChem (CID 72688313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).