2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one

C15H16Br2N4O2 — CID 135600489

IUPAC2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one
SMILESCC(=O)N1CCN(Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C15H16Br2N4O2/c1-9(22)21-4-2-20(3-5-21)8-13-18-14-11(15(23)19-13)6-10(16)7-12(14)17/h6-7H,2-5,8H2,1H3,(H,18,19,23)
InChIKeyMJCFAAGGHJCBTQ-UHFFFAOYSA-N
MW444.13 g/mol
LogP2.11
Rot. Bonds2

About 2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one

2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one (PubChem CID 135600489) has the molecular formula C15H16Br2N4O2 and a molecular weight of 444.13 g/mol. Its IUPAC name is 2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one
PubChem CID135600489
Molecular FormulaC15H16Br2N4O2
Molecular Weight444.13 g/mol
Exact Mass441.96
IUPAC Name2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one
SMILESCC(=O)N1CCN(Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C15H16Br2N4O2/c1-9(22)21-4-2-20(3-5-21)8-13-18-14-11(15(23)19-13)6-10(16)7-12(14)17/h6-7H,2-5,8H2,1H3,(H,18,19,23)
InChIKeyMJCFAAGGHJCBTQ-UHFFFAOYSA-N
XLogP2.11
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.13
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135781280
1-[4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 50950126
4-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135939282
(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate
CID 135729755
N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555974
(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate
CID 135850158
4-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135973687
(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-cyclopropylcarbamimidothioate
CID 135872918
8-bromo-2-(morpholin-4-ylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867926
N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
CID 136797487
2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one
CID 135457231
6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one
CID 136862960

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one (CID 135600489) is 2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one is CC(=O)N1CCN(Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one?
The InChIKey is MJCFAAGGHJCBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2N4O2/c1-9(22)21-4-2-20(3-5-21)8-13-18-14-11(15(23)19-13)6-10(16)7-12(14)17/h6-7H,2-5,8H2,1H3,(H,18,19,23).
What are the key properties of 2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one?
2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one has a molecular weight of 444.13 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one is sourced from PubChem (CID 135600489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).