2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide

C15H15BrN4O3 — CID 18525583

IUPAC2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1cnc2c([nH]c3ccc(Br)cc32)c1=O
InChIInChI=1S/C15H15BrN4O3/c1-23-5-4-17-12(21)7-20-8-18-13-10-6-9(16)2-3-11(10)19-14(13)15(20)22/h2-3,6,8,19H,4-5,7H2,1H3,(H,17,21)
InChIKeyFHGBHOCLHMCIOM-UHFFFAOYSA-N
MW379.21 g/mol
LogP1.40
Rot. Bonds5

About 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide

2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 18525583) has the molecular formula C15H15BrN4O3 and a molecular weight of 379.21 g/mol. Its IUPAC name is 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide
PubChem CID18525583
Molecular FormulaC15H15BrN4O3
Molecular Weight379.21 g/mol
Exact Mass378.03
IUPAC Name2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1cnc2c([nH]c3ccc(Br)cc32)c1=O
InChIInChI=1S/C15H15BrN4O3/c1-23-5-4-17-12(21)7-20-8-18-13-10-6-9(16)2-3-11(10)19-14(13)15(20)22/h2-3,6,8,19H,4-5,7H2,1H3,(H,17,21)
InChIKeyFHGBHOCLHMCIOM-UHFFFAOYSA-N
XLogP1.40
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 51.40
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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Related Compounds

2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 30849331
8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 3776417
2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53028102
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-methoxyethyl)acetamide
CID 7886604
3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 18525606
2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylacetamide
CID 53028036
2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methylpropyl)acetamide
CID 53028087
2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)acetamide
CID 53028070
2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 114583334
2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide
CID 18525561
2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 30849236
3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide
CID 18525589

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide (CID 18525583) is 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1cnc2c([nH]c3ccc(Br)cc32)c1=O.
What is the InChIKey of 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is FHGBHOCLHMCIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3/c1-23-5-4-17-12(21)7-20-8-18-13-10-6-9(16)2-3-11(10)19-14(13)15(20)22/h2-3,6,8,19H,4-5,7H2,1H3,(H,17,21).
What are the key properties of 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide?
2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 379.21 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 18525583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).