8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine

C17H22N4O — CID 945500

IUPAC8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine
SMILESCCOc1ccc2[nH]c3c(NCCC(C)C)ncnc3c2c1
InChIInChI=1S/C17H22N4O/c1-4-22-12-5-6-14-13(9-12)15-16(21-14)17(20-10-19-15)18-8-7-11(2)3/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,18,19,20)
InChIKeyBZDHPBFXZSBXFJ-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.97
Rot. Bonds6

About 8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine

8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 945500) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound Name8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID945500
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine
SMILESCCOc1ccc2[nH]c3c(NCCC(C)C)ncnc3c2c1
InChIInChI=1S/C17H22N4O/c1-4-22-12-5-6-14-13(9-12)15-16(21-14)17(20-10-19-15)18-8-7-11(2)3/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,18,19,20)
InChIKeyBZDHPBFXZSBXFJ-UHFFFAOYSA-N
XLogP3.97
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of 8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine (CID 945500) is 8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for 8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for 8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine is CCOc1ccc2[nH]c3c(NCCC(C)C)ncnc3c2c1.
What is the InChIKey of 8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is BZDHPBFXZSBXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-4-22-12-5-6-14-13(9-12)15-16(21-14)17(20-10-19-15)18-8-7-11(2)3/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,18,19,20).
What are the key properties of 8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine?
8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 298.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 945500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).