8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine

C17H22N4O2 — CID 2021324

IUPAC8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine
SMILESCOc1ccc2[nH]c3c(NCCCOC(C)C)ncnc3c2c1
InChIInChI=1S/C17H22N4O2/c1-11(2)23-8-4-7-18-17-16-15(19-10-20-17)13-9-12(22-3)5-6-14(13)21-16/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,18,19,20)
InChIKeyOMHXOARBWUURCK-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.35
Rot. Bonds7

About 8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine

8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 2021324) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound Name8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID2021324
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine
SMILESCOc1ccc2[nH]c3c(NCCCOC(C)C)ncnc3c2c1
InChIInChI=1S/C17H22N4O2/c1-11(2)23-8-4-7-18-17-16-15(19-10-20-17)13-9-12(22-3)5-6-14(13)21-16/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,18,19,20)
InChIKeyOMHXOARBWUURCK-UHFFFAOYSA-N
XLogP3.35
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of 8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine (CID 2021324) is 8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for 8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for 8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine is COc1ccc2[nH]c3c(NCCCOC(C)C)ncnc3c2c1.
What is the InChIKey of 8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is OMHXOARBWUURCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11(2)23-8-4-7-18-17-16-15(19-10-20-17)13-9-12(22-3)5-6-14(13)21-16/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,18,19,20).
What are the key properties of 8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine?
8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 314.39 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 2021324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).