methyl 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetate

C14H14N4O3 — CID 741274

IUPACmethyl 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetate
SMILESCOC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCC3
InChIInChI=1S/C14H14N4O3/c1-21-11(19)7-17-8-16-12-9(6-15)10-4-2-3-5-18(10)13(12)14(17)20/h8H,2-5,7H2,1H3
InChIKeyOILHELFSTYYQIH-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.58
Rot. Bonds2

About methyl 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetate

methyl 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetate (PubChem CID 741274) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetate
PubChem CID741274
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Namemethyl 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetate
SMILESCOC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCC3
InChIInChI=1S/C14H14N4O3/c1-21-11(19)7-17-8-16-12-9(6-15)10-4-2-3-5-18(10)13(12)14(17)20/h8H,2-5,7H2,1H3
InChIKeyOILHELFSTYYQIH-UHFFFAOYSA-N
XLogP0.58
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetate?
The IUPAC name of methyl 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetate (CID 741274) is methyl 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetate.
What is the SMILES notation for methyl 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetate?
The canonical SMILES for methyl 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetate is COC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCC3.
What is the InChIKey of methyl 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetate?
The InChIKey is OILHELFSTYYQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-21-11(19)7-17-8-16-12-9(6-15)10-4-2-3-5-18(10)13(12)14(17)20/h8H,2-5,7H2,1H3.
What are the key properties of methyl 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetate?
methyl 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetate has a molecular weight of 286.29 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3-yl)acetate is sourced from PubChem (CID 741274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).