N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide

C25H18BrN5O2 — CID 3807063

IUPACN-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide
SMILESO=C(NCc1ccccc1)c1ccccc1Nc1nc2nc3ccccc3c(=O)n2cc1Br
InChIInChI=1S/C25H18BrN5O2/c26-19-15-31-24(33)18-11-5-7-13-21(18)29-25(31)30-22(19)28-20-12-6-4-10-17(20)23(32)27-14-16-8-2-1-3-9-16/h1-13,15H,14H2,(H,27,32)(H,28,29,30)
InChIKeySBAMVRAJXDAABM-UHFFFAOYSA-N
MW500.36 g/mol
LogP4.68
Rot. Bonds5

About N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide

N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide (PubChem CID 3807063) has the molecular formula C25H18BrN5O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide
PubChem CID3807063
Molecular FormulaC25H18BrN5O2
Molecular Weight500.36 g/mol
Exact Mass499.06
IUPAC NameN-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide
SMILESO=C(NCc1ccccc1)c1ccccc1Nc1nc2nc3ccccc3c(=O)n2cc1Br
InChIInChI=1S/C25H18BrN5O2/c26-19-15-31-24(33)18-11-5-7-13-21(18)29-25(31)30-22(19)28-20-12-6-4-10-17(20)23(32)27-14-16-8-2-1-3-9-16/h1-13,15H,14H2,(H,27,32)(H,28,29,30)
InChIKeySBAMVRAJXDAABM-UHFFFAOYSA-N
XLogP4.68
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride
CID 21235885
propan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate
CID 23767985
N-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
CID 46857821
N-benzyl-2-(pyridin-4-ylamino)benzamide
CID 24821329
N-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 100779345
N-benzyl-2-(2-methylanilino)benzamide
CID 23737672
methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate
CID 876457
N-methyl-2-[(6-oxopyrimido[2,1-b]quinazolin-1-ium-2-yl)amino]benzamide
CID 135513509
2-anilino-N-(pyridin-4-ylmethyl)benzamide
CID 17396496
2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
CID 4243646
N-benzyl-2-[(4-bromobenzoyl)amino]benzamide
CID 17256451
N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide
CID 16573647

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide?
The IUPAC name of N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide (CID 3807063) is N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide.
What is the SMILES notation for N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide?
The canonical SMILES for N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide is O=C(NCc1ccccc1)c1ccccc1Nc1nc2nc3ccccc3c(=O)n2cc1Br.
What is the InChIKey of N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide?
The InChIKey is SBAMVRAJXDAABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O2/c26-19-15-31-24(33)18-11-5-7-13-21(18)29-25(31)30-22(19)28-20-12-6-4-10-17(20)23(32)27-14-16-8-2-1-3-9-16/h1-13,15H,14H2,(H,27,32)(H,28,29,30).
What are the key properties of N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide?
N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide has a molecular weight of 500.36 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide is sourced from PubChem (CID 3807063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).