4-butoxy-8-methyl-5H-pyrimido[5,4-b]indole

C15H17N3O — CID 4988634

IUPAC4-butoxy-8-methyl-5H-pyrimido[5,4-b]indole
SMILESCCCCOc1ncnc2c1[nH]c1ccc(C)cc12
InChIInChI=1S/C15H17N3O/c1-3-4-7-19-15-14-13(16-9-17-15)11-8-10(2)5-6-12(11)18-14/h5-6,8-9,18H,3-4,7H2,1-2H3
InChIKeyMJISRSSBMBFIOM-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.60
Rot. Bonds4

About 4-butoxy-8-methyl-5H-pyrimido[5,4-b]indole

4-butoxy-8-methyl-5H-pyrimido[5,4-b]indole (PubChem CID 4988634) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-butoxy-8-methyl-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-butoxy-8-methyl-5H-pyrimido[5,4-b]indole
PubChem CID4988634
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name4-butoxy-8-methyl-5H-pyrimido[5,4-b]indole
SMILESCCCCOc1ncnc2c1[nH]c1ccc(C)cc12
InChIInChI=1S/C15H17N3O/c1-3-4-7-19-15-14-13(16-9-17-15)11-8-10(2)5-6-12(11)18-14/h5-6,8-9,18H,3-4,7H2,1-2H3
InChIKeyMJISRSSBMBFIOM-UHFFFAOYSA-N
XLogP3.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-(4-Cyanophenylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yloxy)-3,5-dimethylbenzonitrile
CID 11954403
8-Methyl-4-propoxy-5H-pyrimido[5,4-b]indole
CID 2008897
8-Methoxy-4-propoxy-5H-pyrimido[5,4-b]indole
CID 2017372
4-propan-2-yloxy-5H-pyrimido[5,4-b]indole
CID 3994853
N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 943137
N-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-diethylethane-1,2-diamine
CID 943305
8-ethoxy-N-(2-methylpropyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 943338
8-ethoxy-N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 945500
8-methoxy-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 2021324
2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol
CID 2022572
4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole
CID 663916
4-butoxy-5H-pyrimido[5,4-b]indole
CID 664633

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-8-methyl-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-butoxy-8-methyl-5H-pyrimido[5,4-b]indole (CID 4988634) is 4-butoxy-8-methyl-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-butoxy-8-methyl-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-butoxy-8-methyl-5H-pyrimido[5,4-b]indole is CCCCOc1ncnc2c1[nH]c1ccc(C)cc12.
What is the InChIKey of 4-butoxy-8-methyl-5H-pyrimido[5,4-b]indole?
The InChIKey is MJISRSSBMBFIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-3-4-7-19-15-14-13(16-9-17-15)11-8-10(2)5-6-12(11)18-14/h5-6,8-9,18H,3-4,7H2,1-2H3.
What are the key properties of 4-butoxy-8-methyl-5H-pyrimido[5,4-b]indole?
4-butoxy-8-methyl-5H-pyrimido[5,4-b]indole has a molecular weight of 255.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-8-methyl-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 4988634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).