2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol

C14H16N4O2 — CID 2022572

IUPAC2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol
SMILESCCOc1ccc2[nH]c3c(NCCO)ncnc3c2c1
InChIInChI=1S/C14H16N4O2/c1-2-20-9-3-4-11-10(7-9)12-13(18-11)14(15-5-6-19)17-8-16-12/h3-4,7-8,18-19H,2,5-6H2,1H3,(H,15,16,17)
InChIKeyVTMCGRVMVHFXPM-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.91
Rot. Bonds5

About 2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol

2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol (PubChem CID 2022572) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol
PubChem CID2022572
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol
SMILESCCOc1ccc2[nH]c3c(NCCO)ncnc3c2c1
InChIInChI=1S/C14H16N4O2/c1-2-20-9-3-4-11-10(7-9)12-13(18-11)14(15-5-6-19)17-8-16-12/h3-4,7-8,18-19H,2,5-6H2,1H3,(H,15,16,17)
InChIKeyVTMCGRVMVHFXPM-UHFFFAOYSA-N
XLogP1.91
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol?
The IUPAC name of 2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol (CID 2022572) is 2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol.
What is the SMILES notation for 2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol?
The canonical SMILES for 2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol is CCOc1ccc2[nH]c3c(NCCO)ncnc3c2c1.
What is the InChIKey of 2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol?
The InChIKey is VTMCGRVMVHFXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-20-9-3-4-11-10(7-9)12-13(18-11)14(15-5-6-19)17-8-16-12/h3-4,7-8,18-19H,2,5-6H2,1H3,(H,15,16,17).
What are the key properties of 2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol?
2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol has a molecular weight of 272.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol is sourced from PubChem (CID 2022572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).