(2R,5S)-4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

C16H16BrCl2FN4O2 — CID 130202100

IUPAC(2R,5S)-4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2nc(CCl)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)O
InChIInChI=1S/C16H16BrCl2FN4O2/c1-7-6-24(16(25)26)8(2)5-23(7)15-9-3-10(19)12(17)13(20)14(9)21-11(4-18)22-15/h3,7-8H,4-6H2,1-2H3,(H,25,26)/t7-,8+/m0/s1
InChIKeyNXXGEGCNFFAUCZ-JGVFFNPUSA-N
MW466.14 g/mol
LogP4.50
Rot. Bonds2

About (2R,5S)-4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

(2R,5S)-4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 130202100) has the molecular formula C16H16BrCl2FN4O2 and a molecular weight of 466.14 g/mol. Its IUPAC name is (2R,5S)-4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID130202100
Molecular FormulaC16H16BrCl2FN4O2
Molecular Weight466.14 g/mol
Exact Mass463.98
IUPAC Name(2R,5S)-4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2nc(CCl)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)O
InChIInChI=1S/C16H16BrCl2FN4O2/c1-7-6-24(16(25)26)8(2)5-23(7)15-9-3-10(19)12(17)13(20)14(9)21-11(4-18)22-15/h3,7-8H,4-6H2,1-2H3,(H,25,26)/t7-,8+/m0/s1
InChIKeyNXXGEGCNFFAUCZ-JGVFFNPUSA-N
XLogP4.50
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.14
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 130202100) is (2R,5S)-4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(c2nc(CCl)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)O.
What is the InChIKey of (2R,5S)-4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is NXXGEGCNFFAUCZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C16H16BrCl2FN4O2/c1-7-6-24(16(25)26)8(2)5-23(7)15-9-3-10(19)12(17)13(20)14(9)21-11(4-18)22-15/h3,7-8H,4-6H2,1-2H3,(H,25,26)/t7-,8+/m0/s1.
What are the key properties of (2R,5S)-4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2R,5S)-4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 466.14 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 130202100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).