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

C24H16BrClN5O2- — CID 21235885

IUPAC2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride
SMILESO=C(Nc1ccccc1)c1ccccc1Nc1nc2nc3ccccc3c(=O)n2cc1Br.[Cl-]
InChIInChI=1S/C24H16BrN5O2.ClH/c25-18-14-30-23(32)17-11-5-7-13-20(17)28-24(30)29-21(18)27-19-12-6-4-10-16(19)22(31)26-15-8-2-1-3-9-15;/h1-14H,(H,26,31)(H,27,28,29);1H/p-1
InChIKeyRJBAVGQQLLRNAU-UHFFFAOYSA-M
MW521.78 g/mol
LogP2.01
Rot. Bonds4

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

2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride (PubChem CID 21235885) has the molecular formula C24H16BrClN5O2- and a molecular weight of 521.78 g/mol. Its IUPAC name is 2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride.

Molecular Properties

Compound Name2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride
PubChem CID21235885
Molecular FormulaC24H16BrClN5O2-
Molecular Weight521.78 g/mol
Exact Mass520.02
IUPAC Name2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride
SMILESO=C(Nc1ccccc1)c1ccccc1Nc1nc2nc3ccccc3c(=O)n2cc1Br.[Cl-]
InChIInChI=1S/C24H16BrN5O2.ClH/c25-18-14-30-23(32)17-11-5-7-13-20(17)28-24(30)29-21(18)27-19-12-6-4-10-16(19)22(31)26-15-8-2-1-3-9-15;/h1-14H,(H,26,31)(H,27,28,29);1H/p-1
InChIKeyRJBAVGQQLLRNAU-UHFFFAOYSA-M
XLogP2.01
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.78
LogP ≤ 52.01
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

N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide
CID 3807063
propan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate
CID 23767985
methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate
CID 876457
2-[[2-[3-(2-hydroxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-phenylbenzamide
CID 2564088
2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-phenylbenzamide
CID 71181011
13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione
CID 21204476
N-methyl-2-[(6-oxopyrimido[2,1-b]quinazolin-1-ium-2-yl)amino]benzamide
CID 135513509
2-[(4-oxothieno[2,3-d][1,3]oxazin-2-yl)amino]-N-phenylbenzamide
CID 69027073
2-hydrazinyl-N-phenylbenzamide
CID 12569370
N-phenyl-2-[[2-(phenylcarbamoyl)phenyl]carbamoylamino]benzamide
CID 139684594
N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]naphthalene-1-carboxamide
CID 7577795
2-(2-methylanilino)-N-phenylpyridine-3-carboxamide
CID 23632378

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride?
The IUPAC name of 2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride (CID 21235885) is 2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride.
What is the SMILES notation for 2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride?
The canonical SMILES for 2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride is O=C(Nc1ccccc1)c1ccccc1Nc1nc2nc3ccccc3c(=O)n2cc1Br.[Cl-].
What is the InChIKey of 2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride?
The InChIKey is RJBAVGQQLLRNAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H16BrN5O2.ClH/c25-18-14-30-23(32)17-11-5-7-13-20(17)28-24(30)29-21(18)27-19-12-6-4-10-16(19)22(31)26-15-8-2-1-3-9-15;/h1-14H,(H,26,31)(H,27,28,29);1H/p-1.
What are the key properties of 2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride?
2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride has a molecular weight of 521.78 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride is sourced from PubChem (CID 21235885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).