2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile

C14H12BrCl2FN5+ — CID 163458270

IUPAC2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile
SMILESN#CCC1CN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)CC[NH2+]1
InChIInChI=1S/C14H11BrCl2FN5/c15-10-9(16)5-8-12(11(10)18)21-14(17)22-13(8)23-4-3-20-7(6-23)1-2-19/h5,7,20H,1,3-4,6H2/p+1
InChIKeyBMJIJCFYSNISDW-UHFFFAOYSA-O
MW420.09 g/mol
LogP2.50
Rot. Bonds2

About 2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile

2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile (PubChem CID 163458270) has the molecular formula C14H12BrCl2FN5+ and a molecular weight of 420.09 g/mol. Its IUPAC name is 2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile
PubChem CID163458270
Molecular FormulaC14H12BrCl2FN5+
Molecular Weight420.09 g/mol
Exact Mass417.96
IUPAC Name2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile
SMILESN#CCC1CN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)CC[NH2+]1
InChIInChI=1S/C14H11BrCl2FN5/c15-10-9(16)5-8-12(11(10)18)21-14(17)22-13(8)23-4-3-20-7(6-23)1-2-19/h5,7,20H,1,3-4,6H2/p+1
InChIKeyBMJIJCFYSNISDW-UHFFFAOYSA-O
XLogP2.50
TPSA69.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.09
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile with MolForge

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Related Compounds

2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile
CID 167581728
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane
CID 175510506
2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
CID 164922384
7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline
CID 175816238
benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 156507503
8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 172556403
7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane
CID 156797358
1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine
CID 151135008
tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline
CID 165123929
tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate
CID 171422996

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile?
The IUPAC name of 2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile (CID 163458270) is 2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile is N#CCC1CN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)CC[NH2+]1.
What is the InChIKey of 2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile?
The InChIKey is BMJIJCFYSNISDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11BrCl2FN5/c15-10-9(16)5-8-12(11(10)18)21-14(17)22-13(8)23-4-3-20-7(6-23)1-2-19/h5,7,20H,1,3-4,6H2/p+1.
What are the key properties of 2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile?
2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile has a molecular weight of 420.09 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile is sourced from PubChem (CID 163458270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).