4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid

C14H13BrClFN4O3 — CID 118010322

IUPAC4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(CO)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C14H13BrClFN4O3/c15-10-8(16)5-7-12(11(10)17)18-9(6-22)19-13(7)20-1-3-21(4-2-20)14(23)24/h5,22H,1-4,6H2,(H,23,24)
InChIKeyYMEHVWDYDAYVPG-UHFFFAOYSA-N
MW419.64 g/mol
LogP2.48
Rot. Bonds2

About 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid

4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 118010322) has the molecular formula C14H13BrClFN4O3 and a molecular weight of 419.64 g/mol. Its IUPAC name is 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID118010322
Molecular FormulaC14H13BrClFN4O3
Molecular Weight419.64 g/mol
Exact Mass417.98
IUPAC Name4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(CO)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C14H13BrClFN4O3/c15-10-8(16)5-7-12(11(10)17)18-9(6-22)19-13(7)20-1-3-21(4-2-20)14(23)24/h5,22H,1-4,6H2,(H,23,24)
InChIKeyYMEHVWDYDAYVPG-UHFFFAOYSA-N
XLogP2.48
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.64
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 118010322) is 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2nc(CO)nc3c(F)c(Br)c(Cl)cc23)CC1.
What is the InChIKey of 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is YMEHVWDYDAYVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClFN4O3/c15-10-8(16)5-7-12(11(10)17)18-9(6-22)19-13(7)20-1-3-21(4-2-20)14(23)24/h5,22H,1-4,6H2,(H,23,24).
What are the key properties of 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 419.64 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118010322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).