N'-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-4-ethoxy-3-methoxybenzohydrazide

C21H21BrN4O5 — CID 35426630

IUPACN'-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-4-ethoxy-3-methoxybenzohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)CCn2cnc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C21H21BrN4O5/c1-3-31-17-7-4-13(10-18(17)30-2)20(28)25-24-19(27)8-9-26-12-23-16-6-5-14(22)11-15(16)21(26)29/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,27)(H,25,28)
InChIKeySMOOOEODIGRSIA-UHFFFAOYSA-N
MW489.33 g/mol
LogP2.42
Rot. Bonds7

About N'-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-4-ethoxy-3-methoxybenzohydrazide

N'-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-4-ethoxy-3-methoxybenzohydrazide (PubChem CID 35426630) has the molecular formula C21H21BrN4O5 and a molecular weight of 489.33 g/mol. Its IUPAC name is N'-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-4-ethoxy-3-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-4-ethoxy-3-methoxybenzohydrazide
PubChem CID35426630
Molecular FormulaC21H21BrN4O5
Molecular Weight489.33 g/mol
Exact Mass488.07
IUPAC NameN'-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-4-ethoxy-3-methoxybenzohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)CCn2cnc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C21H21BrN4O5/c1-3-31-17-7-4-13(10-18(17)30-2)20(28)25-24-19(27)8-9-26-12-23-16-6-5-14(22)11-15(16)21(26)29/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,27)(H,25,28)
InChIKeySMOOOEODIGRSIA-UHFFFAOYSA-N
XLogP2.42
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 24622378
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-methoxyphenyl)propanamide
CID 31301273
methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate
CID 43074401
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methoxy-N-methylpropanamide
CID 51331711
4-ethoxy-N'-(3-indol-1-ylpropanoyl)-3-methoxybenzohydrazide
CID 9151418
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methyl-N-pentan-3-ylpropanamide
CID 55571699
N-[3-(aminomethyl)pentan-3-yl]-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 119571304
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 36861207
N-[(2S)-1-aminopropan-2-yl]-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 120506243
5-(6-bromo-4-oxoquinazolin-3-yl)pentanehydrazide
CID 63578850
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 51330900
methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate
CID 39377823

Frequently Asked Questions

What is the IUPAC name of N'-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-4-ethoxy-3-methoxybenzohydrazide?
The IUPAC name of N'-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-4-ethoxy-3-methoxybenzohydrazide (CID 35426630) is N'-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-4-ethoxy-3-methoxybenzohydrazide.
What is the SMILES notation for N'-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-4-ethoxy-3-methoxybenzohydrazide?
The canonical SMILES for N'-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-4-ethoxy-3-methoxybenzohydrazide is CCOc1ccc(C(=O)NNC(=O)CCn2cnc3ccc(Br)cc3c2=O)cc1OC.
What is the InChIKey of N'-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-4-ethoxy-3-methoxybenzohydrazide?
The InChIKey is SMOOOEODIGRSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O5/c1-3-31-17-7-4-13(10-18(17)30-2)20(28)25-24-19(27)8-9-26-12-23-16-6-5-14(22)11-15(16)21(26)29/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N'-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-4-ethoxy-3-methoxybenzohydrazide?
N'-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-4-ethoxy-3-methoxybenzohydrazide has a molecular weight of 489.33 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-4-ethoxy-3-methoxybenzohydrazide is sourced from PubChem (CID 35426630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).