5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate

C11H9N5O2 — CID 70511088

IUPAC5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate
SMILESNNC(=O)Oc1ncc2[nH]c3ccccc3c2n1
InChIInChI=1S/C11H9N5O2/c12-16-11(17)18-10-13-5-8-9(15-10)6-3-1-2-4-7(6)14-8/h1-5,14H,12H2,(H,16,17)
InChIKeyAJNCGWPEJKHVDU-UHFFFAOYSA-N
MW243.23 g/mol
LogP1.07
Rot. Bonds1

About 5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate

5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate (PubChem CID 70511088) has the molecular formula C11H9N5O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate.

Molecular Properties

Compound Name5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate
PubChem CID70511088
Molecular FormulaC11H9N5O2
Molecular Weight243.23 g/mol
Exact Mass243.08
IUPAC Name5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate
SMILESNNC(=O)Oc1ncc2[nH]c3ccccc3c2n1
InChIInChI=1S/C11H9N5O2/c12-16-11(17)18-10-13-5-8-9(15-10)6-3-1-2-4-7(6)14-8/h1-5,14H,12H2,(H,16,17)
InChIKeyAJNCGWPEJKHVDU-UHFFFAOYSA-N
XLogP1.07
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate?
The IUPAC name of 5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate (CID 70511088) is 5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate.
What is the SMILES notation for 5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate?
The canonical SMILES for 5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate is NNC(=O)Oc1ncc2[nH]c3ccccc3c2n1.
What is the InChIKey of 5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate?
The InChIKey is AJNCGWPEJKHVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2/c12-16-11(17)18-10-13-5-8-9(15-10)6-3-1-2-4-7(6)14-8/h1-5,14H,12H2,(H,16,17).
What are the key properties of 5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate?
5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate has a molecular weight of 243.23 g/mol, XLogP of 1.07, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-pyrimido[5,4-b]indol-2-yl N-aminocarbamate is sourced from PubChem (CID 70511088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).