tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate

C18H22N4O3 — CID 156876801

IUPACtert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate
SMILESCOc1cc2c(cc1C)c1c(N)ncnc1n2CC(=O)OC(C)(C)C
InChIInChI=1S/C18H22N4O3/c1-10-6-11-12(7-13(10)24-5)22(8-14(23)25-18(2,3)4)17-15(11)16(19)20-9-21-17/h6-7,9H,8H2,1-5H3,(H2,19,20,21)
InChIKeyHPZMIPJOQFMXDE-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate

tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate (PubChem CID 156876801) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate
PubChem CID156876801
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nametert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate
SMILESCOc1cc2c(cc1C)c1c(N)ncnc1n2CC(=O)OC(C)(C)C
InChIInChI=1S/C18H22N4O3/c1-10-6-11-12(7-13(10)24-5)22(8-14(23)25-18(2,3)4)17-15(11)16(19)20-9-21-17/h6-7,9H,8H2,1-5H3,(H2,19,20,21)
InChIKeyHPZMIPJOQFMXDE-UHFFFAOYSA-N
XLogP2.83
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate?
The IUPAC name of tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate (CID 156876801) is tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate.
What is the SMILES notation for tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate?
The canonical SMILES for tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate is COc1cc2c(cc1C)c1c(N)ncnc1n2CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate?
The InChIKey is HPZMIPJOQFMXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-10-6-11-12(7-13(10)24-5)22(8-14(23)25-18(2,3)4)17-15(11)16(19)20-9-21-17/h6-7,9H,8H2,1-5H3,(H2,19,20,21).
What are the key properties of tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate?
tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate has a molecular weight of 342.40 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate is sourced from PubChem (CID 156876801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).