ethyl 2-(2-tert-butyl-4-chloropyrimidin-5-yl)acetate

C12H17ClN2O2 — CID 817777

IUPACethyl 2-(2-tert-butyl-4-chloropyrimidin-5-yl)acetate
SMILESCCOC(=O)Cc1cnc(C(C)(C)C)nc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-5-17-9(16)6-8-7-14-11(12(2,3)4)15-10(8)13/h7H,5-6H2,1-4H3
InChIKeyYECKKPDBCKTCCK-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.53
Rot. Bonds3

About ethyl 2-(2-tert-butyl-4-chloropyrimidin-5-yl)acetate

ethyl 2-(2-tert-butyl-4-chloropyrimidin-5-yl)acetate (PubChem CID 817777) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is ethyl 2-(2-tert-butyl-4-chloropyrimidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-tert-butyl-4-chloropyrimidin-5-yl)acetate
PubChem CID817777
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Nameethyl 2-(2-tert-butyl-4-chloropyrimidin-5-yl)acetate
SMILESCCOC(=O)Cc1cnc(C(C)(C)C)nc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-5-17-9(16)6-8-7-14-11(12(2,3)4)15-10(8)13/h7H,5-6H2,1-4H3
InChIKeyYECKKPDBCKTCCK-UHFFFAOYSA-N
XLogP2.53
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-tert-butyl-4-chloropyrimidin-5-yl)acetate?
The IUPAC name of ethyl 2-(2-tert-butyl-4-chloropyrimidin-5-yl)acetate (CID 817777) is ethyl 2-(2-tert-butyl-4-chloropyrimidin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(2-tert-butyl-4-chloropyrimidin-5-yl)acetate?
The canonical SMILES for ethyl 2-(2-tert-butyl-4-chloropyrimidin-5-yl)acetate is CCOC(=O)Cc1cnc(C(C)(C)C)nc1Cl.
What is the InChIKey of ethyl 2-(2-tert-butyl-4-chloropyrimidin-5-yl)acetate?
The InChIKey is YECKKPDBCKTCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-5-17-9(16)6-8-7-14-11(12(2,3)4)15-10(8)13/h7H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(2-tert-butyl-4-chloropyrimidin-5-yl)acetate?
ethyl 2-(2-tert-butyl-4-chloropyrimidin-5-yl)acetate has a molecular weight of 256.73 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-tert-butyl-4-chloropyrimidin-5-yl)acetate is sourced from PubChem (CID 817777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).