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

C20H26BrClFN5O2 — CID 118010399

IUPAC4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCN(C)Cc1nc(N2CCN(C(=O)O)C(C(C)(C)C)C2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C20H26BrClFN5O2/c1-20(2,3)13-9-27(6-7-28(13)19(29)30)18-11-8-12(22)15(21)16(23)17(11)24-14(25-18)10-26(4)5/h8,13H,6-7,9-10H2,1-5H3,(H,29,30)
InChIKeySKYURNKNUOICAT-UHFFFAOYSA-N
MW502.82 g/mol
LogP4.46
Rot. Bonds3

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

4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid (PubChem CID 118010399) has the molecular formula C20H26BrClFN5O2 and a molecular weight of 502.82 g/mol. Its IUPAC name is 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
PubChem CID118010399
Molecular FormulaC20H26BrClFN5O2
Molecular Weight502.82 g/mol
Exact Mass501.09
IUPAC Name4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCN(C)Cc1nc(N2CCN(C(=O)O)C(C(C)(C)C)C2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C20H26BrClFN5O2/c1-20(2,3)13-9-27(6-7-28(13)19(29)30)18-11-8-12(22)15(21)16(23)17(11)24-14(25-18)10-26(4)5/h8,13H,6-7,9-10H2,1-5H3,(H,29,30)
InChIKeySKYURNKNUOICAT-UHFFFAOYSA-N
XLogP4.46
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.82
LogP ≤ 54.46
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 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid (CID 118010399) is 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid is CN(C)Cc1nc(N2CCN(C(=O)O)C(C(C)(C)C)C2)c2cc(Cl)c(Br)c(F)c2n1.
What is the InChIKey of 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?
The InChIKey is SKYURNKNUOICAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrClFN5O2/c1-20(2,3)13-9-27(6-7-28(13)19(29)30)18-11-8-12(22)15(21)16(23)17(11)24-14(25-18)10-26(4)5/h8,13H,6-7,9-10H2,1-5H3,(H,29,30).
What are the key properties of 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?
4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 502.82 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 118010399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).