ethyl 2-chloropyrimido[4,5-e]indolizine-7-carboxylate

C13H10ClN3O2 — CID 118437466

IUPACethyl 2-chloropyrimido[4,5-e]indolizine-7-carboxylate
SMILESCCOC(=O)c1ccn2c1ccc1cnc(Cl)nc12
InChIInChI=1S/C13H10ClN3O2/c1-2-19-12(18)9-5-6-17-10(9)4-3-8-7-15-13(14)16-11(8)17/h3-7H,2H2,1H3
InChIKeySMKRLKZDVZHCTM-UHFFFAOYSA-N
MW275.70 g/mol
LogP2.71
Rot. Bonds2

About ethyl 2-chloropyrimido[4,5-e]indolizine-7-carboxylate

ethyl 2-chloropyrimido[4,5-e]indolizine-7-carboxylate (PubChem CID 118437466) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is ethyl 2-chloropyrimido[4,5-e]indolizine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloropyrimido[4,5-e]indolizine-7-carboxylate
PubChem CID118437466
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC Nameethyl 2-chloropyrimido[4,5-e]indolizine-7-carboxylate
SMILESCCOC(=O)c1ccn2c1ccc1cnc(Cl)nc12
InChIInChI=1S/C13H10ClN3O2/c1-2-19-12(18)9-5-6-17-10(9)4-3-8-7-15-13(14)16-11(8)17/h3-7H,2H2,1H3
InChIKeySMKRLKZDVZHCTM-UHFFFAOYSA-N
XLogP2.71
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloropyrimido[4,5-e]indolizine-7-carboxylate?
The IUPAC name of ethyl 2-chloropyrimido[4,5-e]indolizine-7-carboxylate (CID 118437466) is ethyl 2-chloropyrimido[4,5-e]indolizine-7-carboxylate.
What is the SMILES notation for ethyl 2-chloropyrimido[4,5-e]indolizine-7-carboxylate?
The canonical SMILES for ethyl 2-chloropyrimido[4,5-e]indolizine-7-carboxylate is CCOC(=O)c1ccn2c1ccc1cnc(Cl)nc12.
What is the InChIKey of ethyl 2-chloropyrimido[4,5-e]indolizine-7-carboxylate?
The InChIKey is SMKRLKZDVZHCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c1-2-19-12(18)9-5-6-17-10(9)4-3-8-7-15-13(14)16-11(8)17/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-chloropyrimido[4,5-e]indolizine-7-carboxylate?
ethyl 2-chloropyrimido[4,5-e]indolizine-7-carboxylate has a molecular weight of 275.70 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloropyrimido[4,5-e]indolizine-7-carboxylate is sourced from PubChem (CID 118437466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).