ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate

C10H9ClN2O2 — CID 170472287

IUPACethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ncc(Cl)cn1
InChIInChI=1S/C10H9ClN2O2/c1-2-15-10(14)5-3-4-9-12-6-8(11)7-13-9/h6-7H,2,5H2,1H3
InChIKeyZEEUQHSFUPBCGA-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.43
Rot. Bonds2

About ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate

ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate (PubChem CID 170472287) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate
PubChem CID170472287
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Nameethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ncc(Cl)cn1
InChIInChI=1S/C10H9ClN2O2/c1-2-15-10(14)5-3-4-9-12-6-8(11)7-13-9/h6-7H,2,5H2,1H3
InChIKeyZEEUQHSFUPBCGA-UHFFFAOYSA-N
XLogP1.43
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170470946
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774
ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
CID 170472311
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate
CID 170471040
ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate
CID 170472390
ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate
CID 170470880
ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate
CID 170470688
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate
CID 170471038
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471739
ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
CID 170471491

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate?
The IUPAC name of ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate (CID 170472287) is ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate?
The canonical SMILES for ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate is CCOC(=O)CC#Cc1ncc(Cl)cn1.
What is the InChIKey of ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate?
The InChIKey is ZEEUQHSFUPBCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-2-15-10(14)5-3-4-9-12-6-8(11)7-13-9/h6-7H,2,5H2,1H3.
What are the key properties of ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate?
ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate has a molecular weight of 224.65 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate is sourced from PubChem (CID 170472287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).