7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one

C21H24ClN4O+ — CID 135807949

IUPAC7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
SMILESCc1cccc(N2CC[NH+](Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)c1C
InChIInChI=1S/C21H23ClN4O/c1-14-4-3-5-19(15(14)2)26-10-8-25(9-11-26)13-20-23-18-12-16(22)6-7-17(18)21(27)24-20/h3-7,12H,8-11,13H2,1-2H3,(H,23,24,27)/p+1
InChIKeyCBRUCFOQPFIHPG-UHFFFAOYSA-O
MW383.90 g/mol
LogP2.10
Rot. Bonds3

About 7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one

7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135807949) has the molecular formula C21H24ClN4O+ and a molecular weight of 383.90 g/mol. Its IUPAC name is 7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135807949
Molecular FormulaC21H24ClN4O+
Molecular Weight383.90 g/mol
Exact Mass383.16
IUPAC Name7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
SMILESCc1cccc(N2CC[NH+](Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)c1C
InChIInChI=1S/C21H23ClN4O/c1-14-4-3-5-19(15(14)2)26-10-8-25(9-11-26)13-20-23-18-12-16(22)6-7-17(18)21(27)24-20/h3-7,12H,8-11,13H2,1-2H3,(H,23,24,27)/p+1
InChIKeyCBRUCFOQPFIHPG-UHFFFAOYSA-O
XLogP2.10
TPSA53.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135724919
7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612957
7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727
7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135876208
1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
CID 6983204
2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612921
7-chloro-2-[[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136749351
7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135612958
4-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135939282
N-(5-chloro-2-fluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582798
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135849148
7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135788182

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one (CID 135807949) is 7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one is Cc1cccc(N2CC[NH+](Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)c1C.
What is the InChIKey of 7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is CBRUCFOQPFIHPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23ClN4O/c1-14-4-3-5-19(15(14)2)26-10-8-25(9-11-26)13-20-23-18-12-16(22)6-7-17(18)21(27)24-20/h3-7,12H,8-11,13H2,1-2H3,(H,23,24,27)/p+1.
What are the key properties of 7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 383.90 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135807949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).