1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine

C15H18BrClFN5 — CID 151135008

IUPAC1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine
SMILESCN(C)Cc1nc(N2CCNCC2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C15H18BrClFN5/c1-22(2)8-11-20-14-9(7-10(17)12(16)13(14)18)15(21-11)23-5-3-19-4-6-23/h7,19H,3-6,8H2,1-2H3
InChIKeyMVAJVTOYVQQWIK-UHFFFAOYSA-N
MW402.70 g/mol
LogP2.66
Rot. Bonds3

About 1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine

1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine (PubChem CID 151135008) has the molecular formula C15H18BrClFN5 and a molecular weight of 402.70 g/mol. Its IUPAC name is 1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine
PubChem CID151135008
Molecular FormulaC15H18BrClFN5
Molecular Weight402.70 g/mol
Exact Mass401.04
IUPAC Name1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine
SMILESCN(C)Cc1nc(N2CCNCC2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C15H18BrClFN5/c1-22(2)8-11-20-14-9(7-10(17)12(16)13(14)18)15(21-11)23-5-3-19-4-6-23/h7,19H,3-6,8H2,1-2H3
InChIKeyMVAJVTOYVQQWIK-UHFFFAOYSA-N
XLogP2.66
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.70
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine?
The IUPAC name of 1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine (CID 151135008) is 1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine is CN(C)Cc1nc(N2CCNCC2)c2cc(Cl)c(Br)c(F)c2n1.
What is the InChIKey of 1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine?
The InChIKey is MVAJVTOYVQQWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClFN5/c1-22(2)8-11-20-14-9(7-10(17)12(16)13(14)18)15(21-11)23-5-3-19-4-6-23/h7,19H,3-6,8H2,1-2H3.
What are the key properties of 1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine?
1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine has a molecular weight of 402.70 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 151135008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).