3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide

C24H28BrN5O2 — CID 31309012

IUPAC3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide
SMILESCCN1CCN(c2ccc(NC(=O)CCn3cnc4ccc(Br)cc4c3=O)c(C)c2)CC1
InChIInChI=1S/C24H28BrN5O2/c1-3-28-10-12-29(13-11-28)19-5-7-21(17(2)14-19)27-23(31)8-9-30-16-26-22-6-4-18(25)15-20(22)24(30)32/h4-7,14-16H,3,8-13H2,1-2H3,(H,27,31)
InChIKeyGMAFKWWFZSMMBO-UHFFFAOYSA-N
MW498.43 g/mol
LogP3.64
Rot. Bonds6

About 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide

3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide (PubChem CID 31309012) has the molecular formula C24H28BrN5O2 and a molecular weight of 498.43 g/mol. Its IUPAC name is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide.

Molecular Properties

Compound Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide
PubChem CID31309012
Molecular FormulaC24H28BrN5O2
Molecular Weight498.43 g/mol
Exact Mass497.14
IUPAC Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide
SMILESCCN1CCN(c2ccc(NC(=O)CCn3cnc4ccc(Br)cc4c3=O)c(C)c2)CC1
InChIInChI=1S/C24H28BrN5O2/c1-3-28-10-12-29(13-11-28)19-5-7-21(17(2)14-19)27-23(31)8-9-30-16-26-22-6-4-18(25)15-20(22)24(30)32/h4-7,14-16H,3,8-13H2,1-2H3,(H,27,31)
InChIKeyGMAFKWWFZSMMBO-UHFFFAOYSA-N
XLogP3.64
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-methoxyphenyl)propanamide
CID 31301273
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-chloro-2-methylphenyl)acetamide
CID 7275237
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 31113625
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-iodophenyl)propanamide
CID 30286634
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 32761024
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 36861207
N-(2-benzylphenyl)-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 30288435
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 36565579
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
CID 30884886
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-phenylphenyl)propanamide
CID 46580979
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)propanamide
CID 30399323
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide
CID 55358562

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide?
The IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide (CID 31309012) is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide.
What is the SMILES notation for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide?
The canonical SMILES for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide is CCN1CCN(c2ccc(NC(=O)CCn3cnc4ccc(Br)cc4c3=O)c(C)c2)CC1.
What is the InChIKey of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide?
The InChIKey is GMAFKWWFZSMMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5O2/c1-3-28-10-12-29(13-11-28)19-5-7-21(17(2)14-19)27-23(31)8-9-30-16-26-22-6-4-18(25)15-20(22)24(30)32/h4-7,14-16H,3,8-13H2,1-2H3,(H,27,31).
What are the key properties of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide?
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide has a molecular weight of 498.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide is sourced from PubChem (CID 31309012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).