3-[(Z)-(1-acetyl-5-phenylpyrazolidin-3-ylidene)amino]-6-bromo-2-methylquinazolin-4-one

C20H18BrN5O2 — CID 135542554

IUPAC3-[(Z)-(1-acetyl-5-phenylpyrazolidin-3-ylidene)amino]-6-bromo-2-methylquinazolin-4-one
SMILESCC(=O)N1N/C(=N\n2c(C)nc3ccc(Br)cc3c2=O)CC1c1ccccc1
InChIInChI=1S/C20H18BrN5O2/c1-12-22-17-9-8-15(21)10-16(17)20(28)25(12)23-19-11-18(26(24-19)13(2)27)14-6-4-3-5-7-14/h3-10,18H,11H2,1-2H3,(H,23,24)
InChIKeyDBQLOWADSNECKJ-UHFFFAOYSA-N
MW440.30 g/mol
LogP3.13
Rot. Bonds2

About 3-[(Z)-(1-acetyl-5-phenylpyrazolidin-3-ylidene)amino]-6-bromo-2-methylquinazolin-4-one

3-[(Z)-(1-acetyl-5-phenylpyrazolidin-3-ylidene)amino]-6-bromo-2-methylquinazolin-4-one (PubChem CID 135542554) has the molecular formula C20H18BrN5O2 and a molecular weight of 440.30 g/mol. Its IUPAC name is 3-[(Z)-(1-acetyl-5-phenylpyrazolidin-3-ylidene)amino]-6-bromo-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(Z)-(1-acetyl-5-phenylpyrazolidin-3-ylidene)amino]-6-bromo-2-methylquinazolin-4-one
PubChem CID135542554
Molecular FormulaC20H18BrN5O2
Molecular Weight440.30 g/mol
Exact Mass439.06
IUPAC Name3-[(Z)-(1-acetyl-5-phenylpyrazolidin-3-ylidene)amino]-6-bromo-2-methylquinazolin-4-one
SMILESCC(=O)N1N/C(=N\n2c(C)nc3ccc(Br)cc3c2=O)CC1c1ccccc1
InChIInChI=1S/C20H18BrN5O2/c1-12-22-17-9-8-15(21)10-16(17)20(28)25(12)23-19-11-18(26(24-19)13(2)27)14-6-4-3-5-7-14/h3-10,18H,11H2,1-2H3,(H,23,24)
InChIKeyDBQLOWADSNECKJ-UHFFFAOYSA-N
XLogP3.13
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-[1-acetyl-5-(4-hydroxyphenyl)pyrazolidin-3-ylidene]amino]-2-methylquinazolin-4-one
CID 135440650
6-bromo-3-[(Z)-[5-(4-methoxyphenyl)-1,2-oxazolidin-3-ylidene]amino]-2-methylquinazolin-4-one
CID 135501698
6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one
CID 25033923
N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 86215286
2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126299930
[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate
CID 126299728
6-bromo-3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137125807
6-bromo-3-[(4-fluorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126307039
6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135926154
3-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 25235686
6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one
CID 126299082
6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137125747

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(1-acetyl-5-phenylpyrazolidin-3-ylidene)amino]-6-bromo-2-methylquinazolin-4-one?
The IUPAC name of 3-[(Z)-(1-acetyl-5-phenylpyrazolidin-3-ylidene)amino]-6-bromo-2-methylquinazolin-4-one (CID 135542554) is 3-[(Z)-(1-acetyl-5-phenylpyrazolidin-3-ylidene)amino]-6-bromo-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[(Z)-(1-acetyl-5-phenylpyrazolidin-3-ylidene)amino]-6-bromo-2-methylquinazolin-4-one?
The canonical SMILES for 3-[(Z)-(1-acetyl-5-phenylpyrazolidin-3-ylidene)amino]-6-bromo-2-methylquinazolin-4-one is CC(=O)N1N/C(=N\n2c(C)nc3ccc(Br)cc3c2=O)CC1c1ccccc1.
What is the InChIKey of 3-[(Z)-(1-acetyl-5-phenylpyrazolidin-3-ylidene)amino]-6-bromo-2-methylquinazolin-4-one?
The InChIKey is DBQLOWADSNECKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2/c1-12-22-17-9-8-15(21)10-16(17)20(28)25(12)23-19-11-18(26(24-19)13(2)27)14-6-4-3-5-7-14/h3-10,18H,11H2,1-2H3,(H,23,24).
What are the key properties of 3-[(Z)-(1-acetyl-5-phenylpyrazolidin-3-ylidene)amino]-6-bromo-2-methylquinazolin-4-one?
3-[(Z)-(1-acetyl-5-phenylpyrazolidin-3-ylidene)amino]-6-bromo-2-methylquinazolin-4-one has a molecular weight of 440.30 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(1-acetyl-5-phenylpyrazolidin-3-ylidene)amino]-6-bromo-2-methylquinazolin-4-one is sourced from PubChem (CID 135542554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).