4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid

C14H12BrClFN5O3 — CID 118010162

IUPAC4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid
SMILESNC(=O)c1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C14H12BrClFN5O3/c15-8-7(16)5-6-10(9(8)17)19-12(11(18)23)20-13(6)21-1-3-22(4-2-21)14(24)25/h5H,1-4H2,(H2,18,23)(H,24,25)
InChIKeyAKPOXOHMZVFJIG-UHFFFAOYSA-N
MW432.64 g/mol
LogP2.08
Rot. Bonds2

About 4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid

4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid (PubChem CID 118010162) has the molecular formula C14H12BrClFN5O3 and a molecular weight of 432.64 g/mol. Its IUPAC name is 4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid
PubChem CID118010162
Molecular FormulaC14H12BrClFN5O3
Molecular Weight432.64 g/mol
Exact Mass430.98
IUPAC Name4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid
SMILESNC(=O)c1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C14H12BrClFN5O3/c15-8-7(16)5-6-10(9(8)17)19-12(11(18)23)20-13(6)21-1-3-22(4-2-21)14(24)25/h5H,1-4H2,(H2,18,23)(H,24,25)
InChIKeyAKPOXOHMZVFJIG-UHFFFAOYSA-N
XLogP2.08
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.64
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Piperazinecarboxylic acid, 4-(7-bromo-2,6-dichloro-8-fluoro-4-quinazolinyl)-, 1,1-dimethylethyl ester
CID 118010275
1-(4-(7-Bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010120
4-[7-Bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010132
Tert-butyl 4-(7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010134
tert-Butyl 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylate
CID 118010195
tert-Butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
Tert-butyl 4-(7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl) quinazolin-4-yl)piperazine-1-carboxylate
CID 118010254
7-Bromo-4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-6-chloro-8-fluoroquinazoline-2-carboxylic acid
CID 118010267
4-[7-Bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010322
4-(7-Bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010325
4-[7-Bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010347
Tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 118010349

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid (CID 118010162) is 4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid is NC(=O)c1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(Br)c(F)c2n1.
What is the InChIKey of 4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is AKPOXOHMZVFJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFN5O3/c15-8-7(16)5-6-10(9(8)17)19-12(11(18)23)20-13(6)21-1-3-22(4-2-21)14(24)25/h5H,1-4H2,(H2,18,23)(H,24,25).
What are the key properties of 4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid?
4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 432.64 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 118010162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).