tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate

C16H18N4O2 — CID 156876855

IUPACtert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c2ccccc2c2c(N)ncnc21
InChIInChI=1S/C16H18N4O2/c1-16(2,3)22-12(21)8-20-11-7-5-4-6-10(11)13-14(17)18-9-19-15(13)20/h4-7,9H,8H2,1-3H3,(H2,17,18,19)
InChIKeyFENRYXDUXMOEDW-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.51
Rot. Bonds2

About tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate

tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate (PubChem CID 156876855) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate
PubChem CID156876855
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Nametert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c2ccccc2c2c(N)ncnc21
InChIInChI=1S/C16H18N4O2/c1-16(2,3)22-12(21)8-20-11-7-5-4-6-10(11)13-14(17)18-9-19-15(13)20/h4-7,9H,8H2,1-3H3,(H2,17,18,19)
InChIKeyFENRYXDUXMOEDW-UHFFFAOYSA-N
XLogP2.51
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate?
The IUPAC name of tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate (CID 156876855) is tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate.
What is the SMILES notation for tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate?
The canonical SMILES for tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate is CC(C)(C)OC(=O)Cn1c2ccccc2c2c(N)ncnc21.
What is the InChIKey of tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate?
The InChIKey is FENRYXDUXMOEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-16(2,3)22-12(21)8-20-11-7-5-4-6-10(11)13-14(17)18-9-19-15(13)20/h4-7,9H,8H2,1-3H3,(H2,17,18,19).
What are the key properties of tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate?
tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate has a molecular weight of 298.35 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate is sourced from PubChem (CID 156876855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).