acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide

C32H26Br2N8O4 — CID 160961529

IUPACacetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide
SMILESCC(=O)Nc1nc(-c2cccnc2)nc2ccc(Br)cc12.CC(=O)OC(C)=O.Nc1nc(-c2cccnc2)nc2ccc(Br)cc12
InChIInChI=1S/C15H11BrN4O.C13H9BrN4.C4H6O3/c1-9(21)18-15-12-7-11(16)4-5-13(12)19-14(20-15)10-3-2-6-17-8-10;14-9-3-4-11-10(6-9)12(15)18-13(17-11)8-2-1-5-16-7-8;1-3(5)7-4(2)6/h2-8H,1H3,(H,18,19,20,21);1-7H,(H2,15,17,18);1-2H3
InChIKeySXBMJNQMKXDLSU-UHFFFAOYSA-N
MW746.42 g/mol
LogP6.55
Rot. Bonds3

About acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide

acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide (PubChem CID 160961529) has the molecular formula C32H26Br2N8O4 and a molecular weight of 746.42 g/mol. Its IUPAC name is acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide.

Molecular Properties

Compound Nameacetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide
PubChem CID160961529
Molecular FormulaC32H26Br2N8O4
Molecular Weight746.42 g/mol
Exact Mass744.04
IUPAC Nameacetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide
SMILESCC(=O)Nc1nc(-c2cccnc2)nc2ccc(Br)cc12.CC(=O)OC(C)=O.Nc1nc(-c2cccnc2)nc2ccc(Br)cc12
InChIInChI=1S/C15H11BrN4O.C13H9BrN4.C4H6O3/c1-9(21)18-15-12-7-11(16)4-5-13(12)19-14(20-15)10-3-2-6-17-8-10;14-9-3-4-11-10(6-9)12(15)18-13(17-11)8-2-1-5-16-7-8;1-3(5)7-4(2)6/h2-8H,1H3,(H,18,19,20,21);1-7H,(H2,15,17,18);1-2H3
InChIKeySXBMJNQMKXDLSU-UHFFFAOYSA-N
XLogP6.55
TPSA175.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.42
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 71461282
N-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]acetamide
CID 145964189
N-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]-2,2-dimethyl-N-phenylpropanamide
CID 145971548
N-{4-[(6-bromoquinazolin-4-yl)amino]phenyl}acetamide
CID 1167232
4-bromo-N-[(4Z)-2-(pyridin-3-yl)quinazolin-4(3H)-ylidene]aniline
CID 1386298
N-(5-bromo-6-(7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-ylamino)-2-morpholinopyrimidin-4-yl)acetamide
CID 66630340
1-(6-bromoquinolin-4-yl)-1-tert-butyl-3-[6-(trifluoromethyl)pyridin-2-yl]urea;4-[4-[[6-(trifluoromethyl)pyridin-2-yl]carbamoylamino]quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 161971053
N-(4-bromophenyl)-2-(4-pyridinyl)-4-quinazolinamine
CID 1067740
N-{4-((3-bromophenyl)amino)quinazolin-6-yl}-2-(4-(pyrimidin-2-yl)piperazin-1-yl)acetamide
CID 169502581
N-(5-bromo-2-pyridinyl)-1-(5-fluoroquinazolin-4-yl)piperidine-4-carboxamide
CID 55922146
N-(5-bromo-2-pyridinyl)-1-(6-fluoroquinazolin-4-yl)piperidine-4-carboxamide
CID 133270051
1-(6-Bromoquinolin-4-yl)-3-pyrazin-2-ylurea;1-(6-bromoquinolin-4-yl)-3-[6-(trifluoromethyl)pyridin-2-yl]urea
CID 157539796

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide?
The IUPAC name of acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide (CID 160961529) is acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide.
What is the SMILES notation for acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide?
The canonical SMILES for acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide is CC(=O)Nc1nc(-c2cccnc2)nc2ccc(Br)cc12.CC(=O)OC(C)=O.Nc1nc(-c2cccnc2)nc2ccc(Br)cc12.
What is the InChIKey of acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide?
The InChIKey is SXBMJNQMKXDLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O.C13H9BrN4.C4H6O3/c1-9(21)18-15-12-7-11(16)4-5-13(12)19-14(20-15)10-3-2-6-17-8-10;14-9-3-4-11-10(6-9)12(15)18-13(17-11)8-2-1-5-16-7-8;1-3(5)7-4(2)6/h2-8H,1H3,(H,18,19,20,21);1-7H,(H2,15,17,18);1-2H3.
What are the key properties of acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide?
acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide has a molecular weight of 746.42 g/mol, XLogP of 6.55, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide is sourced from PubChem (CID 160961529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).