4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid

C18H20BrCl2FN4O2 — CID 118010132

IUPAC4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2nc(CCl)nc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)O
InChIInChI=1S/C18H20BrCl2FN4O2/c1-18(2,3)11-8-25(4-5-26(11)17(27)28)16-9-6-10(21)13(19)14(22)15(9)23-12(7-20)24-16/h6,11H,4-5,7-8H2,1-3H3,(H,27,28)
InChIKeyRVLCWOVIHPPKBA-UHFFFAOYSA-N
MW494.19 g/mol
LogP5.14
Rot. Bonds2

About 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid

4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid (PubChem CID 118010132) has the molecular formula C18H20BrCl2FN4O2 and a molecular weight of 494.19 g/mol. Its IUPAC name is 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
PubChem CID118010132
Molecular FormulaC18H20BrCl2FN4O2
Molecular Weight494.19 g/mol
Exact Mass492.01
IUPAC Name4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2nc(CCl)nc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)O
InChIInChI=1S/C18H20BrCl2FN4O2/c1-18(2,3)11-8-25(4-5-26(11)17(27)28)16-9-6-10(21)13(19)14(22)15(9)23-12(7-20)24-16/h6,11H,4-5,7-8H2,1-3H3,(H,27,28)
InChIKeyRVLCWOVIHPPKBA-UHFFFAOYSA-N
XLogP5.14
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.19
LogP ≤ 55.14
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 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid (CID 118010132) is 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid is CC(C)(C)C1CN(c2nc(CCl)nc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)O.
What is the InChIKey of 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?
The InChIKey is RVLCWOVIHPPKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrCl2FN4O2/c1-18(2,3)11-8-25(4-5-26(11)17(27)28)16-9-6-10(21)13(19)14(22)15(9)23-12(7-20)24-16/h6,11H,4-5,7-8H2,1-3H3,(H,27,28).
What are the key properties of 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?
4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 494.19 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 118010132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).