tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate

C17H20N4O2 — CID 166518017

IUPACtert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate
SMILESCc1ccc2c3c(N)ncnc3n(CC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C17H20N4O2/c1-10-5-6-11-12(7-10)21(8-13(22)23-17(2,3)4)16-14(11)15(18)19-9-20-16/h5-7,9H,8H2,1-4H3,(H2,18,19,20)
InChIKeyFPJXHBIQISGUSZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate

tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate (PubChem CID 166518017) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate
PubChem CID166518017
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Nametert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate
SMILESCc1ccc2c3c(N)ncnc3n(CC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C17H20N4O2/c1-10-5-6-11-12(7-10)21(8-13(22)23-17(2,3)4)16-14(11)15(18)19-9-20-16/h5-7,9H,8H2,1-4H3,(H2,18,19,20)
InChIKeyFPJXHBIQISGUSZ-UHFFFAOYSA-N
XLogP2.82
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.82
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-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate?
The IUPAC name of tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate (CID 166518017) is tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate.
What is the SMILES notation for tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate?
The canonical SMILES for tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate is Cc1ccc2c3c(N)ncnc3n(CC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate?
The InChIKey is FPJXHBIQISGUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-10-5-6-11-12(7-10)21(8-13(22)23-17(2,3)4)16-14(11)15(18)19-9-20-16/h5-7,9H,8H2,1-4H3,(H2,18,19,20).
What are the key properties of tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate?
tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate has a molecular weight of 312.37 g/mol, XLogP of 2.82, 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-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate is sourced from PubChem (CID 166518017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).